1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoylamino]propanoylamino] benzoate

2.1.2 InChI

InChI=1S/C21H30N4O7/c1-12(22-17(27)13(2)24-20(30)31-21(4,5)6)16(26)23-14(3)18(28)25-32-19(29)15-10-8-7-9-11-15/h7-14H,1-6H3,(H,22,27)(H,23,26)(H,24,30)(H,25,28)

2.1.3 InChI Key

NBKWVCHCFONYHD-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C(=O)NC(C)C(=O)NOC(=O)C1=CC=CC=C1)NC(=O)C(C)NC(=O)OC(C)(C)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Elastase Inhibitor I

2. Boc-aaa-nho-bz

2.3 Create Date

2007-11-13

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₃₀N₄O₇
Molecular Weight	450.5 g/mol
XLogP3	1.9
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	11
Exact Mass	450.21144931 g/mol
Monoisotopic Mass	450.21144931 g/mol
Topological Polar Surface Area	152 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	699
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	3
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Elastase Inhibitor I

Elastase Inhibitor I

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