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Also known as: 98210-71-0, Tert-butyl n-[2-[[2-[[(2s)-4-methyl-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate, Mfcd00038758, Zinc15721214

Molecular Formula

C₂₁H₃₁N₅O₇

Molecular Weight

465.5 g/mol

InChI Key

KKTHNFIJCQMQOR-INIZCTEOSA-N

1 2D Structure

SUBTILISIN A SUBSTRATE I

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

tert-butyl N-[2-[[2-[[(2S)-4-methyl-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate

2.1.2 InChI

InChI=1S/C21H31N5O7/c1-13(2)10-16(19(29)24-14-6-8-15(9-7-14)26(31)32)25-18(28)12-22-17(27)11-23-20(30)33-21(3,4)5/h6-9,13,16H,10-12H2,1-5H3,(H,22,27)(H,23,30)(H,24,29)(H,25,28)/t16-/m0/s1

2.1.3 InChI Key

KKTHNFIJCQMQOR-INIZCTEOSA-N

2.1.4 Canonical SMILES

CC(C)CC(C(=O)NC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)CNC(=O)CNC(=O)OC(C)(C)C

2.1.5 Isomeric SMILES

CC(C)C[C@@H](C(=O)NC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)CNC(=O)CNC(=O)OC(C)(C)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 98210-71-0

2. Tert-butyl N-[2-[[2-[[(2s)-4-methyl-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate

3. Mfcd00038758

4. Zinc15721214

2.3 Create Date

2015-12-10

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₃₁N₅O₇
Molecular Weight	465.5 g/mol
XLogP3	2.1
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	11
Exact Mass	465.22234834 g/mol
Monoisotopic Mass	465.22234834 g/mol
Topological Polar Surface Area	171 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	707
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1