(2S)-2-amino-N-[(2R)-1-[[(2S,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide

C24H33N5O5 — CID 56665195

IUPAC(2S)-2-amino-N-[(2R)-1-[[(2S,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide
SMILESCC(C)C[C@H](N)C(=O)N[C@H](Cc1ccccc1)C(=O)NC[C@H](N)[C@@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H33N5O5/c1-15(2)12-19(25)23(31)28-21(13-16-6-4-3-5-7-16)24(32)27-14-20(26)22(30)17-8-10-18(11-9-17)29(33)34/h3-11,15,19-22,30H,12-14,25-26H2,1-2H3,(H,27,32)(H,28,31)/t19-,20-,21+,22-/m0/s1
InChIKeyKCLFXHIETYMKKM-KJJMTIBFSA-N
MW471.56 g/mol
LogP1.17
Rot. Bonds12

About (2S)-2-amino-N-[(2R)-1-[[(2S,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide

(2S)-2-amino-N-[(2R)-1-[[(2S,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide (PubChem CID 56665195) has the molecular formula C24H33N5O5 and a molecular weight of 471.56 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2R)-1-[[(2S,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2R)-1-[[(2S,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide
PubChem CID56665195
Molecular FormulaC24H33N5O5
Molecular Weight471.56 g/mol
Exact Mass471.25
IUPAC Name(2S)-2-amino-N-[(2R)-1-[[(2S,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide
SMILESCC(C)C[C@H](N)C(=O)N[C@H](Cc1ccccc1)C(=O)NC[C@H](N)[C@@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H33N5O5/c1-15(2)12-19(25)23(31)28-21(13-16-6-4-3-5-7-16)24(32)27-14-20(26)22(30)17-8-10-18(11-9-17)29(33)34/h3-11,15,19-22,30H,12-14,25-26H2,1-2H3,(H,27,32)(H,28,31)/t19-,20-,21+,22-/m0/s1
InChIKeyKCLFXHIETYMKKM-KJJMTIBFSA-N
XLogP1.17
TPSA173.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 51.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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)-2-amino-N-[(2R)-1-[[(2S,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide?
The IUPAC name of (2S)-2-amino-N-[(2R)-1-[[(2S,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide (CID 56665195) is (2S)-2-amino-N-[(2R)-1-[[(2S,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2R)-1-[[(2S,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-amino-N-[(2R)-1-[[(2S,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide is CC(C)C[C@H](N)C(=O)N[C@H](Cc1ccccc1)C(=O)NC[C@H](N)[C@@H](O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-2-amino-N-[(2R)-1-[[(2S,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide?
The InChIKey is KCLFXHIETYMKKM-KJJMTIBFSA-N. The full InChI is InChI=1S/C24H33N5O5/c1-15(2)12-19(25)23(31)28-21(13-16-6-4-3-5-7-16)24(32)27-14-20(26)22(30)17-8-10-18(11-9-17)29(33)34/h3-11,15,19-22,30H,12-14,25-26H2,1-2H3,(H,27,32)(H,28,31)/t19-,20-,21+,22-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2R)-1-[[(2S,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide?
(2S)-2-amino-N-[(2R)-1-[[(2S,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide has a molecular weight of 471.56 g/mol, XLogP of 1.17, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2R)-1-[[(2S,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propyl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 56665195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).