(2S)-2-amino-N-[(3S)-6-(4-nitrophenyl)-4-oxo-1-phenylhex-5-en-3-yl]-3-phenylpropanamide

C27H27N3O4 — CID 173299996

IUPAC(2S)-2-amino-N-[(3S)-6-(4-nitrophenyl)-4-oxo-1-phenylhex-5-en-3-yl]-3-phenylpropanamide
SMILESN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)C=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H27N3O4/c28-24(19-22-9-5-2-6-10-22)27(32)29-25(17-13-20-7-3-1-4-8-20)26(31)18-14-21-11-15-23(16-12-21)30(33)34/h1-12,14-16,18,24-25H,13,17,19,28H2,(H,29,32)/t24-,25-/m0/s1
InChIKeyCIDBVVNDDLKWIY-DQEYMECFSA-N
MW457.53 g/mol
LogP3.86
Rot. Bonds11

About (2S)-2-amino-N-[(3S)-6-(4-nitrophenyl)-4-oxo-1-phenylhex-5-en-3-yl]-3-phenylpropanamide

(2S)-2-amino-N-[(3S)-6-(4-nitrophenyl)-4-oxo-1-phenylhex-5-en-3-yl]-3-phenylpropanamide (PubChem CID 173299996) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is (2S)-2-amino-N-[(3S)-6-(4-nitrophenyl)-4-oxo-1-phenylhex-5-en-3-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(3S)-6-(4-nitrophenyl)-4-oxo-1-phenylhex-5-en-3-yl]-3-phenylpropanamide
PubChem CID173299996
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC Name(2S)-2-amino-N-[(3S)-6-(4-nitrophenyl)-4-oxo-1-phenylhex-5-en-3-yl]-3-phenylpropanamide
SMILESN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)C=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H27N3O4/c28-24(19-22-9-5-2-6-10-22)27(32)29-25(17-13-20-7-3-1-4-8-20)26(31)18-14-21-11-15-23(16-12-21)30(33)34/h1-12,14-16,18,24-25H,13,17,19,28H2,(H,29,32)/t24-,25-/m0/s1
InChIKeyCIDBVVNDDLKWIY-DQEYMECFSA-N
XLogP3.86
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-nitrophenyl)-N-[(2S)-4-phenylbutan-2-yl]prop-2-enamide
CID 51417547
2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 102534941
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanamide
CID 14991605
[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7860595
methyl (2S)-2-[[(2R)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 131733471
1-(benzylamino)-4-(4-nitrophenyl)-1-phenylbut-3-en-2-one
CID 159885753
(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-N-(4-nitrophenyl)-3-phenylpropanamide
CID 71445009
(E)-N-(2-hydroxy-3-phenylpropyl)-3-(4-nitrophenyl)prop-2-enamide
CID 90534392
(E)-1-(4-nitrophenyl)-6-phenylhex-1-en-3-one
CID 11426428
(2S)-2-amino-N-[(3S,9S)-9-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5,7-difluoro-4,6,8-trioxo-1,11-diphenylundecan-3-yl]-3-phenylpropanamide
CID 87514320
(2S)-N-[(2S,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propyl]-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 56661759
(2S)-2-[[(2S)-2-amino-3-[3-(3,5-dinitrobenzoyl)phenyl]propanoyl]amino]-3-phenylpropanoic acid
CID 87094731

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(3S)-6-(4-nitrophenyl)-4-oxo-1-phenylhex-5-en-3-yl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-amino-N-[(3S)-6-(4-nitrophenyl)-4-oxo-1-phenylhex-5-en-3-yl]-3-phenylpropanamide (CID 173299996) is (2S)-2-amino-N-[(3S)-6-(4-nitrophenyl)-4-oxo-1-phenylhex-5-en-3-yl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-amino-N-[(3S)-6-(4-nitrophenyl)-4-oxo-1-phenylhex-5-en-3-yl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-amino-N-[(3S)-6-(4-nitrophenyl)-4-oxo-1-phenylhex-5-en-3-yl]-3-phenylpropanamide is N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)C=Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-2-amino-N-[(3S)-6-(4-nitrophenyl)-4-oxo-1-phenylhex-5-en-3-yl]-3-phenylpropanamide?
The InChIKey is CIDBVVNDDLKWIY-DQEYMECFSA-N. The full InChI is InChI=1S/C27H27N3O4/c28-24(19-22-9-5-2-6-10-22)27(32)29-25(17-13-20-7-3-1-4-8-20)26(31)18-14-21-11-15-23(16-12-21)30(33)34/h1-12,14-16,18,24-25H,13,17,19,28H2,(H,29,32)/t24-,25-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(3S)-6-(4-nitrophenyl)-4-oxo-1-phenylhex-5-en-3-yl]-3-phenylpropanamide?
(2S)-2-amino-N-[(3S)-6-(4-nitrophenyl)-4-oxo-1-phenylhex-5-en-3-yl]-3-phenylpropanamide has a molecular weight of 457.53 g/mol, XLogP of 3.86, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(3S)-6-(4-nitrophenyl)-4-oxo-1-phenylhex-5-en-3-yl]-3-phenylpropanamide is sourced from PubChem (CID 173299996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).