(2S)-N-[(2S)-1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-4-methyl-2-[[(2S)-3-methyl-2-(propanoylamino)butanoyl]amino]pentanamide

C33H45ClN6O8 — CID 15959313

IUPAC(2S)-N-[(2S)-1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-4-methyl-2-[[(2S)-3-methyl-2-(propanoylamino)butanoyl]amino]pentanamide
SMILESCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)C(C)O)C(C)C
InChIInChI=1S/C33H45ClN6O8/c1-7-27(42)38-28(19(4)5)32(45)36-25(15-18(2)3)31(44)39-29(20(6)41)33(46)37-26(16-21-11-9-8-10-12-21)30(43)35-24-14-13-22(40(47)48)17-23(24)34/h8-14,17-20,25-26,28-29,41H,7,15-16H2,1-6H3,(H,35,43)(H,36,45)(H,37,46)(H,38,42)(H,39,44)/t20?,25-,26-,28-,29-/m0/s1
InChIKeyDHJAWPMDJISKEQ-HNLCQUMASA-N
MW689.21 g/mol
LogP2.86
Rot. Bonds17

About (2S)-N-[(2S)-1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-4-methyl-2-[[(2S)-3-methyl-2-(propanoylamino)butanoyl]amino]pentanamide

(2S)-N-[(2S)-1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-4-methyl-2-[[(2S)-3-methyl-2-(propanoylamino)butanoyl]amino]pentanamide (PubChem CID 15959313) has the molecular formula C33H45ClN6O8 and a molecular weight of 689.21 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-4-methyl-2-[[(2S)-3-methyl-2-(propanoylamino)butanoyl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-4-methyl-2-[[(2S)-3-methyl-2-(propanoylamino)butanoyl]amino]pentanamide
PubChem CID15959313
Molecular FormulaC33H45ClN6O8
Molecular Weight689.21 g/mol
Exact Mass688.30
IUPAC Name(2S)-N-[(2S)-1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-4-methyl-2-[[(2S)-3-methyl-2-(propanoylamino)butanoyl]amino]pentanamide
SMILESCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)C(C)O)C(C)C
InChIInChI=1S/C33H45ClN6O8/c1-7-27(42)38-28(19(4)5)32(45)36-25(15-18(2)3)31(44)39-29(20(6)41)33(46)37-26(16-21-11-9-8-10-12-21)30(43)35-24-14-13-22(40(47)48)17-23(24)34/h8-14,17-20,25-26,28-29,41H,7,15-16H2,1-6H3,(H,35,43)(H,36,45)(H,37,46)(H,38,42)(H,39,44)/t20?,25-,26-,28-,29-/m0/s1
InChIKeyDHJAWPMDJISKEQ-HNLCQUMASA-N
XLogP2.86
TPSA208.87 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.21
LogP ≤ 52.86
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-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-4-methyl-2-[[(2S)-3-methyl-2-(propanoylamino)butanoyl]amino]pentanamide?
The IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-4-methyl-2-[[(2S)-3-methyl-2-(propanoylamino)butanoyl]amino]pentanamide (CID 15959313) is (2S)-N-[(2S)-1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-4-methyl-2-[[(2S)-3-methyl-2-(propanoylamino)butanoyl]amino]pentanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-4-methyl-2-[[(2S)-3-methyl-2-(propanoylamino)butanoyl]amino]pentanamide?
The canonical SMILES for (2S)-N-[(2S)-1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-4-methyl-2-[[(2S)-3-methyl-2-(propanoylamino)butanoyl]amino]pentanamide is CCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)C(C)O)C(C)C.
What is the InChIKey of (2S)-N-[(2S)-1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-4-methyl-2-[[(2S)-3-methyl-2-(propanoylamino)butanoyl]amino]pentanamide?
The InChIKey is DHJAWPMDJISKEQ-HNLCQUMASA-N. The full InChI is InChI=1S/C33H45ClN6O8/c1-7-27(42)38-28(19(4)5)32(45)36-25(15-18(2)3)31(44)39-29(20(6)41)33(46)37-26(16-21-11-9-8-10-12-21)30(43)35-24-14-13-22(40(47)48)17-23(24)34/h8-14,17-20,25-26,28-29,41H,7,15-16H2,1-6H3,(H,35,43)(H,36,45)(H,37,46)(H,38,42)(H,39,44)/t20?,25-,26-,28-,29-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-4-methyl-2-[[(2S)-3-methyl-2-(propanoylamino)butanoyl]amino]pentanamide?
(2S)-N-[(2S)-1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-4-methyl-2-[[(2S)-3-methyl-2-(propanoylamino)butanoyl]amino]pentanamide has a molecular weight of 689.21 g/mol, XLogP of 2.86, 17 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-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-4-methyl-2-[[(2S)-3-methyl-2-(propanoylamino)butanoyl]amino]pentanamide is sourced from PubChem (CID 15959313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).