1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R)-2-[[(2R)-4-carboxy-2-[[(4S,7R,10R,13S)-13-[[(2R)-2-[[(2R)-4-carboxy-2-[[(2R)-2,6-diaminohexanoyl]amino]butanoyl]amino]propanoyl]amino]-7-[3-(diaminomethylideneamino)propyl]-10-methyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]butanoyl]amino]pentanedioic acid

2.1.2 InChI

InChI=1S/C39H65N13O16S2/c1-18-30(59)47-21(7-5-15-44-39(42)43)34(63)52-26(37(66)49-23(9-12-28(55)56)35(64)50-24(38(67)68)10-13-29(57)58)17-70-69-16-25(36(65)46-18)51-31(60)19(2)45-33(62)22(8-11-27(53)54)48-32(61)20(41)6-3-4-14-40/h18-26H,3-17,40-41H2,1-2H3,(H,45,62)(H,46,65)(H,47,59)(H,48,61)(H,49,66)(H,50,64)(H,51,60)(H,52,63)(H,53,54)(H,55,56)(H,57,58)(H,67,68)(H4,42,43,44)/t18-,19-,20-,21-,22-,23-,24-,25-,26-/m1/s1

2.1.3 InChI Key

KVRXOEFNFNMLGK-KNHZGYGBSA-N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Her-096

2. Her096

3. Gtpl13049

4. Kvrxoefnfnmlgk-knhzgygbsa-n

5. (2r)-2-[(2r)-2-{[(4s,7r,10r,13s)-7-(3-carbamimidamidopropyl)-13-[(2r)-2-[(2r)-4-carboxy-2-[(2r)-2,6-diaminohexanamido]butanamido]propanamido]-10-methyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecan-4-yl]formamido}-4-carboxybutanamido]pentanedioic Acid

2.3 Create Date

2024-04-01

3 Chemical and Physical Properties

Molecular Formula	C₃₉H₆₅N₁₃O₁₆S₂
Molecular Weight	1036.1 g/mol
XLogP3	-10.6
Hydrogen Bond Donor Count	16
Hydrogen Bond Acceptor Count	21
Rotatable Bond Count	28
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	549
Heavy Atom Count	70
Formal Charge	0
Complexity	1910
Isotope Atom Count	0
Defined Atom Stereocenter Count	9
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

HER-096

HER-096

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