(2S)-N-[(2S,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propyl]-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanamide

C24H33N5O5 — CID 56661759

IUPAC(2S)-N-[(2S,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propyl]-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)NC[C@H](N)[C@@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H33N5O5/c1-15(2)12-21(28-23(31)19(25)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+/m1/s1
InChIKeyTZNFXBZYEMITOS-MLNNCEHLSA-N
MW471.56 g/mol
LogP1.17
Rot. Bonds12

About (2S)-N-[(2S,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propyl]-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanamide

(2S)-N-[(2S,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propyl]-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanamide (PubChem CID 56661759) has the molecular formula C24H33N5O5 and a molecular weight of 471.56 g/mol. Its IUPAC name is (2S)-N-[(2S,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propyl]-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-N-[(2S,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propyl]-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanamide
PubChem CID56661759
Molecular FormulaC24H33N5O5
Molecular Weight471.56 g/mol
Exact Mass471.25
IUPAC Name(2S)-N-[(2S,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propyl]-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)NC[C@H](N)[C@@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H33N5O5/c1-15(2)12-21(28-23(31)19(25)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+/m1/s1
InChIKeyTZNFXBZYEMITOS-MLNNCEHLSA-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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Related Compounds

(2S)-2-amino-N-[(2S,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propyl]-3-(4-hydroxyphenyl)propanamide
CID 56682178
2-[[3-amino-2-hydroxy-4-(4-nitrophenyl)butanoyl]amino]-4-methylpentanoic acid
CID 1270
(2S)-2-[[(2R,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propanoyl]amino]-N-hydroxy-4-methylpentanamide
CID 44592734
(2S)-2-[[3-amino-2-hydroxy-4-(4-nitrophenyl)butanoyl]amino]-4-methylpentanoic acid;hydrochloride
CID 67929377
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 7016090
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18223252
methyl (2S)-2-[[(2R)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 131733471
(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanamide
CID 134827658
(2S)-2-amino-N-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3-phenylpropanamide
CID 22805898
[3-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-2-oxopropyl] benzoate
CID 139763880
(2R)-2-amino-N-[(2S)-1-[2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 10841941
2-amino-N-[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-3-phenylpropanamide
CID 143460384

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propyl]-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanamide?
The IUPAC name of (2S)-N-[(2S,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propyl]-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanamide (CID 56661759) is (2S)-N-[(2S,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propyl]-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanamide.
What is the SMILES notation for (2S)-N-[(2S,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propyl]-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanamide?
The canonical SMILES for (2S)-N-[(2S,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propyl]-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanamide is CC(C)C[C@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)NC[C@H](N)[C@@H](O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-N-[(2S,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propyl]-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanamide?
The InChIKey is TZNFXBZYEMITOS-MLNNCEHLSA-N. The full InChI is InChI=1S/C24H33N5O5/c1-15(2)12-21(28-23(31)19(25)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+/m1/s1.
What are the key properties of (2S)-N-[(2S,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propyl]-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanamide?
(2S)-N-[(2S,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propyl]-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-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)-N-[(2S,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)propyl]-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 56661759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).