(3-aminophenyl)methyl N-[(2S)-1-[[1-[[(1R,2S)-2-carbamoylcyclohexyl]carbamoyl]cyclohexyl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]carbamate

C31H42N5O9P — CID 5287875

IUPAC(3-aminophenyl)methyl N-[(2S)-1-[[1-[[(1R,2S)-2-carbamoylcyclohexyl]carbamoyl]cyclohexyl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]carbamate
SMILESNC(=O)[C@H]1CCCC[C@H]1NC(=O)C1(NC(=O)[C@H](Cc2ccc(OP(=O)(O)O)cc2)NC(=O)OCc2cccc(N)c2)CCCCC1
InChIInChI=1S/C31H42N5O9P/c32-22-8-6-7-21(17-22)19-44-30(40)35-26(18-20-11-13-23(14-12-20)45-46(41,42)43)28(38)36-31(15-4-1-5-16-31)29(39)34-25-10-3-2-9-24(25)27(33)37/h6-8,11-14,17,24-26H,1-5,9-10,15-16,18-19,32H2,(H2,33,37)(H,34,39)(H,35,40)(H,36,38)(H2,41,42,43)/t24-,25+,26-/m0/s1
InChIKeySLNOMHLVQNIGRT-NXCFDTQHSA-N
MW659.68 g/mol
LogP2.56
Rot. Bonds12

About (3-aminophenyl)methyl N-[(2S)-1-[[1-[[(1R,2S)-2-carbamoylcyclohexyl]carbamoyl]cyclohexyl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]carbamate

(3-aminophenyl)methyl N-[(2S)-1-[[1-[[(1R,2S)-2-carbamoylcyclohexyl]carbamoyl]cyclohexyl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]carbamate (PubChem CID 5287875) has the molecular formula C31H42N5O9P and a molecular weight of 659.68 g/mol. Its IUPAC name is (3-aminophenyl)methyl N-[(2S)-1-[[1-[[(1R,2S)-2-carbamoylcyclohexyl]carbamoyl]cyclohexyl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]carbamate.

Molecular Properties

Compound Name(3-aminophenyl)methyl N-[(2S)-1-[[1-[[(1R,2S)-2-carbamoylcyclohexyl]carbamoyl]cyclohexyl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]carbamate
PubChem CID5287875
Molecular FormulaC31H42N5O9P
Molecular Weight659.68 g/mol
Exact Mass659.27
IUPAC Name(3-aminophenyl)methyl N-[(2S)-1-[[1-[[(1R,2S)-2-carbamoylcyclohexyl]carbamoyl]cyclohexyl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]carbamate
SMILESNC(=O)[C@H]1CCCC[C@H]1NC(=O)C1(NC(=O)[C@H](Cc2ccc(OP(=O)(O)O)cc2)NC(=O)OCc2cccc(N)c2)CCCCC1
InChIInChI=1S/C31H42N5O9P/c32-22-8-6-7-21(17-22)19-44-30(40)35-26(18-20-11-13-23(14-12-20)45-46(41,42)43)28(38)36-31(15-4-1-5-16-31)29(39)34-25-10-3-2-9-24(25)27(33)37/h6-8,11-14,17,24-26H,1-5,9-10,15-16,18-19,32H2,(H2,33,37)(H,34,39)(H,35,40)(H,36,38)(H2,41,42,43)/t24-,25+,26-/m0/s1
InChIKeySLNOMHLVQNIGRT-NXCFDTQHSA-N
XLogP2.56
TPSA232.40 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.68
LogP ≤ 52.56
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3-aminophenyl)methyl N-[(2S)-1-[[1-[[(1R,2S)-2-carbamoylcyclohexyl]carbamoyl]cyclohexyl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]carbamate with MolForge

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Related Compounds

[4-[(2S)-2-acetamido-3-[[1-[[(2S)-4-amino-1,4-dioxo-1-(3-phenylpropylamino)butan-2-yl]carbamoyl]cyclohexyl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate
CID 154573935
cyclopentyl 2-[(3-aminophenyl)methoxycarbonylamino]-3-phenylpropanoate
CID 67052665
benzyl N-(2-carbamoylcyclohexyl)carbamate
CID 72740883
benzyl N-[(2S)-1-oxo-1-[[(3S,6S)-5-oxo-3-(propylcarbamoyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-3-(4-phosphonooxyphenyl)propan-2-yl]carbamate
CID 46841997
2-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]cyclohexanecarbonyl]amino]cyclohexane-1-carboxamide
CID 59600017
methyl (2S)-2-[[1-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]cyclohexanecarbonyl]amino]-3-phenylpropanoate
CID 10650658
benzyl N-[(2S)-1-[[3-[4-(dimethylamino)butylcarbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]carbamate
CID 70644920
cis-(1S,2R)-2-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]cyclohexane-1-carboxylic acid
CID 178191921
benzyl (2R)-2-[[(3S,4R,5R,9R)-4-hydroxy-3-[[(2R)-2-(phenylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]amino]spiro[4.4]nonane-9-carbonyl]amino]-3-phenylpropanoate
CID 10373267
(2S)-3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309274
1-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]cyclopropane-1-carboxylic acid
CID 165471606
(2S)-2-[[(2R)-2-[[(2S)-2-[(2-naphthalen-2-ylacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid
CID 102336566

Frequently Asked Questions

What is the IUPAC name of (3-aminophenyl)methyl N-[(2S)-1-[[1-[[(1R,2S)-2-carbamoylcyclohexyl]carbamoyl]cyclohexyl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]carbamate?
The IUPAC name of (3-aminophenyl)methyl N-[(2S)-1-[[1-[[(1R,2S)-2-carbamoylcyclohexyl]carbamoyl]cyclohexyl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]carbamate (CID 5287875) is (3-aminophenyl)methyl N-[(2S)-1-[[1-[[(1R,2S)-2-carbamoylcyclohexyl]carbamoyl]cyclohexyl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]carbamate.
What is the SMILES notation for (3-aminophenyl)methyl N-[(2S)-1-[[1-[[(1R,2S)-2-carbamoylcyclohexyl]carbamoyl]cyclohexyl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]carbamate?
The canonical SMILES for (3-aminophenyl)methyl N-[(2S)-1-[[1-[[(1R,2S)-2-carbamoylcyclohexyl]carbamoyl]cyclohexyl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]carbamate is NC(=O)[C@H]1CCCC[C@H]1NC(=O)C1(NC(=O)[C@H](Cc2ccc(OP(=O)(O)O)cc2)NC(=O)OCc2cccc(N)c2)CCCCC1.
What is the InChIKey of (3-aminophenyl)methyl N-[(2S)-1-[[1-[[(1R,2S)-2-carbamoylcyclohexyl]carbamoyl]cyclohexyl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]carbamate?
The InChIKey is SLNOMHLVQNIGRT-NXCFDTQHSA-N. The full InChI is InChI=1S/C31H42N5O9P/c32-22-8-6-7-21(17-22)19-44-30(40)35-26(18-20-11-13-23(14-12-20)45-46(41,42)43)28(38)36-31(15-4-1-5-16-31)29(39)34-25-10-3-2-9-24(25)27(33)37/h6-8,11-14,17,24-26H,1-5,9-10,15-16,18-19,32H2,(H2,33,37)(H,34,39)(H,35,40)(H,36,38)(H2,41,42,43)/t24-,25+,26-/m0/s1.
What are the key properties of (3-aminophenyl)methyl N-[(2S)-1-[[1-[[(1R,2S)-2-carbamoylcyclohexyl]carbamoyl]cyclohexyl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]carbamate?
(3-aminophenyl)methyl N-[(2S)-1-[[1-[[(1R,2S)-2-carbamoylcyclohexyl]carbamoyl]cyclohexyl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]carbamate has a molecular weight of 659.68 g/mol, XLogP of 2.56, 12 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminophenyl)methyl N-[(2S)-1-[[1-[[(1R,2S)-2-carbamoylcyclohexyl]carbamoyl]cyclohexyl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]carbamate is sourced from PubChem (CID 5287875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).