methyl 2-[[(4S)-4-cyclohexyl-1-[(3S)-3-(2-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-pyridin-4-ylpropanoate

C35H48N4O7 — CID 176681428

IUPACmethyl 2-[[(4S)-4-cyclohexyl-1-[(3S)-3-(2-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-pyridin-4-ylpropanoate
SMILESCOC(=O)C(Cc1ccncc1)NC(=O)C1C[C@@H](C2CCCCC2)CN1C(=O)C[C@H](NC(=O)OC(C)(C)C)c1ccccc1OC
InChIInChI=1S/C35H48N4O7/c1-35(2,3)46-34(43)38-27(26-13-9-10-14-30(26)44-4)21-31(40)39-22-25(24-11-7-6-8-12-24)20-29(39)32(41)37-28(33(42)45-5)19-23-15-17-36-18-16-23/h9-10,13-18,24-25,27-29H,6-8,11-12,19-22H2,1-5H3,(H,37,41)(H,38,43)/t25-,27+,28?,29?/m1/s1
InChIKeyNLUMXWCNTOSBKU-HSVMHTRTSA-N
MW636.79 g/mol
LogP4.74
Rot. Bonds11

About methyl 2-[[(4S)-4-cyclohexyl-1-[(3S)-3-(2-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-pyridin-4-ylpropanoate

methyl 2-[[(4S)-4-cyclohexyl-1-[(3S)-3-(2-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-pyridin-4-ylpropanoate (PubChem CID 176681428) has the molecular formula C35H48N4O7 and a molecular weight of 636.79 g/mol. Its IUPAC name is methyl 2-[[(4S)-4-cyclohexyl-1-[(3S)-3-(2-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-pyridin-4-ylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[(4S)-4-cyclohexyl-1-[(3S)-3-(2-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-pyridin-4-ylpropanoate
PubChem CID176681428
Molecular FormulaC35H48N4O7
Molecular Weight636.79 g/mol
Exact Mass636.35
IUPAC Namemethyl 2-[[(4S)-4-cyclohexyl-1-[(3S)-3-(2-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-pyridin-4-ylpropanoate
SMILESCOC(=O)C(Cc1ccncc1)NC(=O)C1C[C@@H](C2CCCCC2)CN1C(=O)C[C@H](NC(=O)OC(C)(C)C)c1ccccc1OC
InChIInChI=1S/C35H48N4O7/c1-35(2,3)46-34(43)38-27(26-13-9-10-14-30(26)44-4)21-31(40)39-22-25(24-11-7-6-8-12-24)20-29(39)32(41)37-28(33(42)45-5)19-23-15-17-36-18-16-23/h9-10,13-18,24-25,27-29H,6-8,11-12,19-22H2,1-5H3,(H,37,41)(H,38,43)/t25-,27+,28?,29?/m1/s1
InChIKeyNLUMXWCNTOSBKU-HSVMHTRTSA-N
XLogP4.74
TPSA136.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.79
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[(4S)-4-cyclohexyl-1-[(3S)-3-(2-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-pyridin-4-ylpropanoate with MolForge

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Related Compounds

(2S)-1-[3-amino-3-(2-methoxyphenyl)propanoyl]-4-hydroxy-N-[(2S)-4-methyl-3-oxo-1-pyridin-4-ylpentan-2-yl]pyrrolidine-2-carboxamide
CID 176681520
(2S)-1-[(3S)-3-amino-3-(2-methoxyphenyl)propanoyl]-N-[(2S)-3-oxo-1-pyridin-4-ylbutan-2-yl]-4-pyridin-4-yloxypyrrolidine-2-carboxamide
CID 176681528
(2S,4R)-1-[(3S)-3-amino-3-(2-methoxyphenyl)propanoyl]-N-[(2S)-3-oxo-1-pyridin-4-ylbutan-2-yl]-4-pyridin-4-yloxypyrrolidine-2-carboxamide
CID 176681498
(2S,4S)-1-[(3S)-3-amino-3-(2-methylphenyl)propanoyl]-4-cyclohexyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 176681367
(3S)-1-[(2S)-2-acetyl-4-cyclohexylpyrrolidin-1-yl]-3-amino-3-(2-methoxyphenyl)propan-1-one;propane
CID 176681493
3-(2-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 44630853
tert-butyl 2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 4527733
methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S,4R)-4-[(2S)-1-[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]-1-pyridin-4-ylpyrrolidine-2-carbonyl]amino]propanoate
CID 102276069
(2S)-1-[(3S)-3-amino-3-(2-methylphenyl)propanoyl]-4-cyclohexyl-N-[(2S)-3-(1H-imidazol-5-yl)-1-(methylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 176681484
tert-butyl (2S)-2-[[(2S)-1-(2-methoxy-2-oxoacetyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
CID 10046806
tert-butyl (2S)-2-[[(2S)-1-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 131713718
methyl (2S)-2-(methoxycarbonylamino)-3-pyridin-4-ylpropanoate
CID 169081526

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(4S)-4-cyclohexyl-1-[(3S)-3-(2-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-pyridin-4-ylpropanoate?
The IUPAC name of methyl 2-[[(4S)-4-cyclohexyl-1-[(3S)-3-(2-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-pyridin-4-ylpropanoate (CID 176681428) is methyl 2-[[(4S)-4-cyclohexyl-1-[(3S)-3-(2-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-pyridin-4-ylpropanoate.
What is the SMILES notation for methyl 2-[[(4S)-4-cyclohexyl-1-[(3S)-3-(2-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-pyridin-4-ylpropanoate?
The canonical SMILES for methyl 2-[[(4S)-4-cyclohexyl-1-[(3S)-3-(2-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-pyridin-4-ylpropanoate is COC(=O)C(Cc1ccncc1)NC(=O)C1C[C@@H](C2CCCCC2)CN1C(=O)C[C@H](NC(=O)OC(C)(C)C)c1ccccc1OC.
What is the InChIKey of methyl 2-[[(4S)-4-cyclohexyl-1-[(3S)-3-(2-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-pyridin-4-ylpropanoate?
The InChIKey is NLUMXWCNTOSBKU-HSVMHTRTSA-N. The full InChI is InChI=1S/C35H48N4O7/c1-35(2,3)46-34(43)38-27(26-13-9-10-14-30(26)44-4)21-31(40)39-22-25(24-11-7-6-8-12-24)20-29(39)32(41)37-28(33(42)45-5)19-23-15-17-36-18-16-23/h9-10,13-18,24-25,27-29H,6-8,11-12,19-22H2,1-5H3,(H,37,41)(H,38,43)/t25-,27+,28?,29?/m1/s1.
What are the key properties of methyl 2-[[(4S)-4-cyclohexyl-1-[(3S)-3-(2-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-pyridin-4-ylpropanoate?
methyl 2-[[(4S)-4-cyclohexyl-1-[(3S)-3-(2-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-pyridin-4-ylpropanoate has a molecular weight of 636.79 g/mol, XLogP of 4.74, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(4S)-4-cyclohexyl-1-[(3S)-3-(2-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-pyridin-4-ylpropanoate is sourced from PubChem (CID 176681428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).