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

C32H47N5O7 — CID 57396504

IUPACN-[(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
SMILESCOc1ccc(CC(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c2cc(O)ccc2O)C(C)C)cc1
InChIInChI=1S/C32H47N5O7/c1-18(2)14-25(30(42)37-32(5,6)16-20-8-11-22(44-7)12-9-20)35-31(43)27(19(3)4)36-29(41)24(33)17-34-28(40)23-15-21(38)10-13-26(23)39/h8-13,15,18-19,24-25,27,38-39H,14,16-17,33H2,1-7H3,(H,34,40)(H,35,43)(H,36,41)(H,37,42)/t24-,25-,27-/m0/s1
InChIKeyQQBYDXJTZSLADT-KLJDGLGGSA-N
MW613.76 g/mol
LogP1.97
Rot. Bonds15

About 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

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 (PubChem CID 57396504) has the molecular formula C32H47N5O7 and a molecular weight of 613.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID57396504
Molecular FormulaC32H47N5O7
Molecular Weight613.76 g/mol
Exact Mass613.35
IUPAC NameN-[(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
SMILESCOc1ccc(CC(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c2cc(O)ccc2O)C(C)C)cc1
InChIInChI=1S/C32H47N5O7/c1-18(2)14-25(30(42)37-32(5,6)16-20-8-11-22(44-7)12-9-20)35-31(43)27(19(3)4)36-29(41)24(33)17-34-28(40)23-15-21(38)10-13-26(23)39/h8-13,15,18-19,24-25,27,38-39H,14,16-17,33H2,1-7H3,(H,34,40)(H,35,43)(H,36,41)(H,37,42)/t24-,25-,27-/m0/s1
InChIKeyQQBYDXJTZSLADT-KLJDGLGGSA-N
XLogP1.97
TPSA192.11 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.76
LogP ≤ 51.97
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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
2,5-dihydroxy-N-(2-methoxypropyl)benzamide
CID 107723939
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
N-(2-amino-3-hydroxybutyl)-2-hydroxy-4-methoxybenzamide
CID 64540805
2-hydroxy-N-(2-hydroxy-4-methylpentyl)-4-methoxybenzamide
CID 103819096
(2S)-2-hydroxy-3-[(2-hydroxy-5-methoxybenzoyl)amino]propanoic acid
CID 107833807
2-[(2,5-dihydroxybenzoyl)amino]-4-methylpentanoic acid
CID 23191955
N-(2-amino-4-methylpentyl)-2,5-dimethoxybenzamide
CID 107158831
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(CC(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c2cc(O)ccc2O)C(C)C)cc1.
What is the InChIKey of 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?
The InChIKey is QQBYDXJTZSLADT-KLJDGLGGSA-N. The full InChI is InChI=1S/C32H47N5O7/c1-18(2)14-25(30(42)37-32(5,6)16-20-8-11-22(44-7)12-9-20)35-31(43)27(19(3)4)36-29(41)24(33)17-34-28(40)23-15-21(38)10-13-26(23)39/h8-13,15,18-19,24-25,27,38-39H,14,16-17,33H2,1-7H3,(H,34,40)(H,35,43)(H,36,41)(H,37,42)/t24-,25-,27-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 613.76 g/mol, XLogP of 1.97, 15 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 57396504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).