N-[(2S)-2-amino-3-[[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[[2-methyl-1-(4-nitrophenyl)propan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]-2,5-dihydroxybenzamide

C31H44N6O8 — CID 57396503

IUPACN-[(2S)-2-amino-3-[[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[[2-methyl-1-(4-nitrophenyl)propan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]-2,5-dihydroxybenzamide
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1cc(O)ccc1O)C(C)C)C(=O)NC(C)(C)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C31H44N6O8/c1-17(2)13-24(29(42)36-31(5,6)15-19-7-9-20(10-8-19)37(44)45)34-30(43)26(18(3)4)35-28(41)23(32)16-33-27(40)22-14-21(38)11-12-25(22)39/h7-12,14,17-18,23-24,26,38-39H,13,15-16,32H2,1-6H3,(H,33,40)(H,34,43)(H,35,41)(H,36,42)/t23-,24-,26-/m0/s1
InChIKeyKROLGZRAUFDIAY-GNKBHMEESA-N
MW628.73 g/mol
LogP1.87
Rot. Bonds15

About N-[(2S)-2-amino-3-[[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[[2-methyl-1-(4-nitrophenyl)propan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]-2,5-dihydroxybenzamide

N-[(2S)-2-amino-3-[[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[[2-methyl-1-(4-nitrophenyl)propan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]-2,5-dihydroxybenzamide (PubChem CID 57396503) has the molecular formula C31H44N6O8 and a molecular weight of 628.73 g/mol. Its IUPAC name is N-[(2S)-2-amino-3-[[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[[2-methyl-1-(4-nitrophenyl)propan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]-2,5-dihydroxybenzamide.

Molecular Properties

Compound NameN-[(2S)-2-amino-3-[[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[[2-methyl-1-(4-nitrophenyl)propan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]-2,5-dihydroxybenzamide
PubChem CID57396503
Molecular FormulaC31H44N6O8
Molecular Weight628.73 g/mol
Exact Mass628.32
IUPAC NameN-[(2S)-2-amino-3-[[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[[2-methyl-1-(4-nitrophenyl)propan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]-2,5-dihydroxybenzamide
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1cc(O)ccc1O)C(C)C)C(=O)NC(C)(C)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C31H44N6O8/c1-17(2)13-24(29(42)36-31(5,6)15-19-7-9-20(10-8-19)37(44)45)34-30(43)26(18(3)4)35-28(41)23(32)16-33-27(40)22-14-21(38)11-12-25(22)39/h7-12,14,17-18,23-24,26,38-39H,13,15-16,32H2,1-6H3,(H,33,40)(H,34,43)(H,35,41)(H,36,42)/t23-,24-,26-/m0/s1
InChIKeyKROLGZRAUFDIAY-GNKBHMEESA-N
XLogP1.87
TPSA226.02 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.73
LogP ≤ 51.87
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', '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

N-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-2,5-dihydroxybenzamide
CID 57396504
N-[(2S)-2-amino-3-[[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[(2-methyl-1-phenylpropan-2-yl)amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]-2H-tetrazole-5-carboxamide
CID 57399948
N-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[1-(4-bromophenyl)-2-methylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-5-fluoro-2,4-dioxo-1H-pyrimidine-6-carboxamide
CID 57393016
3-[[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[2-amino-3-[(2-hydroxybenzoyl)amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-2-hydroxy-4-phenylbutanoyl]amino]benzoic acid
CID 58789813
N-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-3-cyclohexyl-1-[[(2S,3R)-3-hydroxy-4-oxo-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-2,5-dihydroxybenzamide
CID 56678615
4-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-(4-nitroanilino)-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 13192765
2-amino-5-(diaminomethylideneamino)-N-[1-[[3-(4-hydroxyphenyl)-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanamide
CID 71334063
2-[(2,5-dihydroxybenzoyl)amino]-4-methylpentanoic acid
CID 23191955
N-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[(1-cyclohexyl-2-methylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-5-fluoro-2,4-dioxo-1H-pyrimidine-6-carboxamide
CID 57391258
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 74983348
(4-nitrophenyl)methyl (2S)-2-[[2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoyl]amino]acetyl]amino]propanoate
CID 98276927
2-[[3-amino-2-hydroxy-4-(4-nitrophenyl)butanoyl]amino]-4-methylpentanoic acid
CID 1270

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-amino-3-[[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[[2-methyl-1-(4-nitrophenyl)propan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]-2,5-dihydroxybenzamide?
The IUPAC name of N-[(2S)-2-amino-3-[[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[[2-methyl-1-(4-nitrophenyl)propan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]-2,5-dihydroxybenzamide (CID 57396503) is N-[(2S)-2-amino-3-[[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[[2-methyl-1-(4-nitrophenyl)propan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]-2,5-dihydroxybenzamide.
What is the SMILES notation for N-[(2S)-2-amino-3-[[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[[2-methyl-1-(4-nitrophenyl)propan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]-2,5-dihydroxybenzamide?
The canonical SMILES for N-[(2S)-2-amino-3-[[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[[2-methyl-1-(4-nitrophenyl)propan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]-2,5-dihydroxybenzamide is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1cc(O)ccc1O)C(C)C)C(=O)NC(C)(C)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(2S)-2-amino-3-[[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[[2-methyl-1-(4-nitrophenyl)propan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]-2,5-dihydroxybenzamide?
The InChIKey is KROLGZRAUFDIAY-GNKBHMEESA-N. The full InChI is InChI=1S/C31H44N6O8/c1-17(2)13-24(29(42)36-31(5,6)15-19-7-9-20(10-8-19)37(44)45)34-30(43)26(18(3)4)35-28(41)23(32)16-33-27(40)22-14-21(38)11-12-25(22)39/h7-12,14,17-18,23-24,26,38-39H,13,15-16,32H2,1-6H3,(H,33,40)(H,34,43)(H,35,41)(H,36,42)/t23-,24-,26-/m0/s1.
What are the key properties of N-[(2S)-2-amino-3-[[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[[2-methyl-1-(4-nitrophenyl)propan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]-2,5-dihydroxybenzamide?
N-[(2S)-2-amino-3-[[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[[2-methyl-1-(4-nitrophenyl)propan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]-2,5-dihydroxybenzamide has a molecular weight of 628.73 g/mol, XLogP of 1.87, 15 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-amino-3-[[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[[2-methyl-1-(4-nitrophenyl)propan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]-2,5-dihydroxybenzamide is sourced from PubChem (CID 57396503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).