(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(2,2-dimethylpropanoylamino)-3-methylbutanamide

C38H47ClN6O8 — CID 15959315

IUPAC(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(2,2-dimethylpropanoylamino)-3-methylbutanamide
SMILESCC(C)[C@H](NC(=O)C(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)C(C)O
InChIInChI=1S/C38H47ClN6O8/c1-22(2)31(44-37(51)38(4,5)6)35(49)41-30(20-25-15-11-8-12-16-25)34(48)43-32(23(3)46)36(50)42-29(19-24-13-9-7-10-14-24)33(47)40-28-18-17-26(45(52)53)21-27(28)39/h7-18,21-23,29-32,46H,19-20H2,1-6H3,(H,40,47)(H,41,49)(H,42,50)(H,43,48)(H,44,51)/t23?,29-,30-,31-,32-/m0/s1
InChIKeyXLJKRLFANZKZDO-FATPHVAISA-N
MW751.28 g/mol
LogP3.69
Rot. Bonds16

About (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(2,2-dimethylpropanoylamino)-3-methylbutanamide

(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(2,2-dimethylpropanoylamino)-3-methylbutanamide (PubChem CID 15959315) has the molecular formula C38H47ClN6O8 and a molecular weight of 751.28 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(2,2-dimethylpropanoylamino)-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(2,2-dimethylpropanoylamino)-3-methylbutanamide
PubChem CID15959315
Molecular FormulaC38H47ClN6O8
Molecular Weight751.28 g/mol
Exact Mass750.31
IUPAC Name(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(2,2-dimethylpropanoylamino)-3-methylbutanamide
SMILESCC(C)[C@H](NC(=O)C(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)C(C)O
InChIInChI=1S/C38H47ClN6O8/c1-22(2)31(44-37(51)38(4,5)6)35(49)41-30(20-25-15-11-8-12-16-25)34(48)43-32(23(3)46)36(50)42-29(19-24-13-9-7-10-14-24)33(47)40-28-18-17-26(45(52)53)21-27(28)39/h7-18,21-23,29-32,46H,19-20H2,1-6H3,(H,40,47)(H,41,49)(H,42,50)(H,43,48)(H,44,51)/t23?,29-,30-,31-,32-/m0/s1
InChIKeyXLJKRLFANZKZDO-FATPHVAISA-N
XLogP3.69
TPSA208.87 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.28
LogP ≤ 53.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(2,2-dimethylpropanoylamino)-3-methylbutanamide?
The IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(2,2-dimethylpropanoylamino)-3-methylbutanamide (CID 15959315) is (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(2,2-dimethylpropanoylamino)-3-methylbutanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(2,2-dimethylpropanoylamino)-3-methylbutanamide?
The canonical SMILES for (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(2,2-dimethylpropanoylamino)-3-methylbutanamide is CC(C)[C@H](NC(=O)C(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)C(C)O.
What is the InChIKey of (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(2,2-dimethylpropanoylamino)-3-methylbutanamide?
The InChIKey is XLJKRLFANZKZDO-FATPHVAISA-N. The full InChI is InChI=1S/C38H47ClN6O8/c1-22(2)31(44-37(51)38(4,5)6)35(49)41-30(20-25-15-11-8-12-16-25)34(48)43-32(23(3)46)36(50)42-29(19-24-13-9-7-10-14-24)33(47)40-28-18-17-26(45(52)53)21-27(28)39/h7-18,21-23,29-32,46H,19-20H2,1-6H3,(H,40,47)(H,41,49)(H,42,50)(H,43,48)(H,44,51)/t23?,29-,30-,31-,32-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(2,2-dimethylpropanoylamino)-3-methylbutanamide?
(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(2,2-dimethylpropanoylamino)-3-methylbutanamide has a molecular weight of 751.28 g/mol, XLogP of 3.69, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-(2,2-dimethylpropanoylamino)-3-methylbutanamide is sourced from PubChem (CID 15959315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).