methyl 4-[[(2S)-3-cyclohexyl-1-[[(2S)-4-[(2-ethoxy-2-oxoethyl)amino]-3-hydroxy-4-oxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

C38H52N4O11 — CID 46833706

IUPACmethyl 4-[[(2S)-3-cyclohexyl-1-[[(2S)-4-[(2-ethoxy-2-oxoethyl)amino]-3-hydroxy-4-oxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESCCOC(=O)CNC(=O)C(O)[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(C(=O)OC)c(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C38H52N4O11/c1-6-52-31(43)21-39-35(47)32(44)30(23-51-22-25-15-11-8-12-16-25)41-34(46)29(19-24-13-9-7-10-14-24)40-33(45)26-17-18-27(36(48)50-5)28(20-26)42-37(49)53-38(2,3)4/h8,11-12,15-18,20,24,29-30,32,44H,6-7,9-10,13-14,19,21-23H2,1-5H3,(H,39,47)(H,40,45)(H,41,46)(H,42,49)/t29-,30-,32?/m0/s1
InChIKeyCYRYUZAGBFHMKP-XNVRKLAPSA-N
MW740.85 g/mol
LogP3.63
Rot. Bonds17

About methyl 4-[[(2S)-3-cyclohexyl-1-[[(2S)-4-[(2-ethoxy-2-oxoethyl)amino]-3-hydroxy-4-oxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

methyl 4-[[(2S)-3-cyclohexyl-1-[[(2S)-4-[(2-ethoxy-2-oxoethyl)amino]-3-hydroxy-4-oxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (PubChem CID 46833706) has the molecular formula C38H52N4O11 and a molecular weight of 740.85 g/mol. Its IUPAC name is methyl 4-[[(2S)-3-cyclohexyl-1-[[(2S)-4-[(2-ethoxy-2-oxoethyl)amino]-3-hydroxy-4-oxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2S)-3-cyclohexyl-1-[[(2S)-4-[(2-ethoxy-2-oxoethyl)amino]-3-hydroxy-4-oxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
PubChem CID46833706
Molecular FormulaC38H52N4O11
Molecular Weight740.85 g/mol
Exact Mass740.36
IUPAC Namemethyl 4-[[(2S)-3-cyclohexyl-1-[[(2S)-4-[(2-ethoxy-2-oxoethyl)amino]-3-hydroxy-4-oxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESCCOC(=O)CNC(=O)C(O)[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(C(=O)OC)c(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C38H52N4O11/c1-6-52-31(43)21-39-35(47)32(44)30(23-51-22-25-15-11-8-12-16-25)41-34(46)29(19-24-13-9-7-10-14-24)40-33(45)26-17-18-27(36(48)50-5)28(20-26)42-37(49)53-38(2,3)4/h8,11-12,15-18,20,24,29-30,32,44H,6-7,9-10,13-14,19,21-23H2,1-5H3,(H,39,47)(H,40,45)(H,41,46)(H,42,49)/t29-,30-,32?/m0/s1
InChIKeyCYRYUZAGBFHMKP-XNVRKLAPSA-N
XLogP3.63
TPSA207.69 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.85
LogP ≤ 53.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 4-[[(2S)-3-cyclohexyl-1-[[(2S)-4-[(2-ethoxy-2-oxoethyl)amino]-3-hydroxy-4-oxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate with MolForge

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Related Compounds

ethyl 2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-(morpholine-4-carbonylamino)propanoyl]amino]-2-hydroxy-4-phenylmethoxybutanoyl]amino]acetate
CID 46832806
ethyl 2-[[(3S)-3-[[(2R)-2-[(2-benzylbenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
CID 53240681
ethyl 2-[[(3S)-3-[[(2S)-2-[(2-benzylbenzoyl)amino]-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
CID 53240677
ethyl 2-[[(3S)-3-[[(2R)-3-cyclohexyl-2-[(5-methoxy-2-nitrobenzoyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
CID 53240679
ethyl 2-[[(3S)-3-[[(2S)-2-(cyclohexanecarbonylamino)-3-cyclohexylpropanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
CID 53241370
benzyl (2S)-3-cyclohexyl-2-[[(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 59709687
ethyl 2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-[(1-methylindole-2-carbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
CID 53241071
ethyl 2-[[3-[[(2S)-3-cyclohexyl-2-[(2,2-dimethyl-4-oxo-3H-pyran-6-carbonyl)amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
CID 46891122
N-[3-cyclohexyl-1-[[3-hydroxy-4-oxo-1-phenylmethoxy-4-(2,4,4-trimethylpentan-2-ylamino)butan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide
CID 77267393
ethyl 2-[[(3S)-3-[[(2S)-3-cyclohexyl-2-[[4-(6,10-dihydropyren-1-yl)-4-oxobutanoyl]amino]propanoyl]amino]-2-oxo-4-phenylmethoxybutanoyl]amino]acetate
CID 46830805
benzyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 10980600
cyclohexyl (4S)-4-[[(2S)-5-cyclohexyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-oxo-5-[(2-oxo-2-phenylmethoxyethyl)amino]pentanoate
CID 10349654

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S)-3-cyclohexyl-1-[[(2S)-4-[(2-ethoxy-2-oxoethyl)amino]-3-hydroxy-4-oxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The IUPAC name of methyl 4-[[(2S)-3-cyclohexyl-1-[[(2S)-4-[(2-ethoxy-2-oxoethyl)amino]-3-hydroxy-4-oxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (CID 46833706) is methyl 4-[[(2S)-3-cyclohexyl-1-[[(2S)-4-[(2-ethoxy-2-oxoethyl)amino]-3-hydroxy-4-oxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.
What is the SMILES notation for methyl 4-[[(2S)-3-cyclohexyl-1-[[(2S)-4-[(2-ethoxy-2-oxoethyl)amino]-3-hydroxy-4-oxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The canonical SMILES for methyl 4-[[(2S)-3-cyclohexyl-1-[[(2S)-4-[(2-ethoxy-2-oxoethyl)amino]-3-hydroxy-4-oxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is CCOC(=O)CNC(=O)C(O)[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(C(=O)OC)c(NC(=O)OC(C)(C)C)c1.
What is the InChIKey of methyl 4-[[(2S)-3-cyclohexyl-1-[[(2S)-4-[(2-ethoxy-2-oxoethyl)amino]-3-hydroxy-4-oxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The InChIKey is CYRYUZAGBFHMKP-XNVRKLAPSA-N. The full InChI is InChI=1S/C38H52N4O11/c1-6-52-31(43)21-39-35(47)32(44)30(23-51-22-25-15-11-8-12-16-25)41-34(46)29(19-24-13-9-7-10-14-24)40-33(45)26-17-18-27(36(48)50-5)28(20-26)42-37(49)53-38(2,3)4/h8,11-12,15-18,20,24,29-30,32,44H,6-7,9-10,13-14,19,21-23H2,1-5H3,(H,39,47)(H,40,45)(H,41,46)(H,42,49)/t29-,30-,32?/m0/s1.
What are the key properties of methyl 4-[[(2S)-3-cyclohexyl-1-[[(2S)-4-[(2-ethoxy-2-oxoethyl)amino]-3-hydroxy-4-oxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
methyl 4-[[(2S)-3-cyclohexyl-1-[[(2S)-4-[(2-ethoxy-2-oxoethyl)amino]-3-hydroxy-4-oxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate has a molecular weight of 740.85 g/mol, XLogP of 3.63, 17 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S)-3-cyclohexyl-1-[[(2S)-4-[(2-ethoxy-2-oxoethyl)amino]-3-hydroxy-4-oxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is sourced from PubChem (CID 46833706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).