methyl N-[(1R)-2-[(2S)-2-[[3-[4-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenoxy]sulfonyloxyphenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C42H44N6O12S — CID 142736566

IUPACmethyl N-[(1R)-2-[(2S)-2-[[3-[4-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenoxy]sulfonyloxyphenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(OS(=O)(=O)Oc2cccc(NC(=O)[C@@H]3CCCN3C(=O)[C@H](NC(=O)OC)c3ccccc3)c2)cc1)c1ccccc1
InChIInChI=1S/C42H44N6O12S/c1-57-41(53)45-35(27-12-5-3-6-13-27)39(51)47-24-10-18-33(47)37(49)43-29-20-22-31(23-21-29)59-61(55,56)60-32-17-9-16-30(26-32)44-38(50)34-19-11-25-48(34)40(52)36(46-42(54)58-2)28-14-7-4-8-15-28/h3-9,12-17,20-23,26,33-36H,10-11,18-19,24-25H2,1-2H3,(H,43,49)(H,44,50)(H,45,53)(H,46,54)/t33-,34-,35+,36+/m0/s1
InChIKeyWCFVQFHQHLAVCQ-CLLHQPRTSA-N
MW856.91 g/mol
LogP4.44
Rot. Bonds14

About methyl N-[(1R)-2-[(2S)-2-[[3-[4-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenoxy]sulfonyloxyphenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[(2S)-2-[[3-[4-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenoxy]sulfonyloxyphenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 142736566) has the molecular formula C42H44N6O12S and a molecular weight of 856.91 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2S)-2-[[3-[4-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenoxy]sulfonyloxyphenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1R)-2-[(2S)-2-[[3-[4-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenoxy]sulfonyloxyphenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
PubChem CID142736566
Molecular FormulaC42H44N6O12S
Molecular Weight856.91 g/mol
Exact Mass856.27
IUPAC Namemethyl N-[(1R)-2-[(2S)-2-[[3-[4-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenoxy]sulfonyloxyphenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(OS(=O)(=O)Oc2cccc(NC(=O)[C@@H]3CCCN3C(=O)[C@H](NC(=O)OC)c3ccccc3)c2)cc1)c1ccccc1
InChIInChI=1S/C42H44N6O12S/c1-57-41(53)45-35(27-12-5-3-6-13-27)39(51)47-24-10-18-33(47)37(49)43-29-20-22-31(23-21-29)59-61(55,56)60-32-17-9-16-30(26-32)44-38(50)34-19-11-25-48(34)40(52)36(46-42(54)58-2)28-14-7-4-8-15-28/h3-9,12-17,20-23,26,33-36H,10-11,18-19,24-25H2,1-2H3,(H,43,49)(H,44,50)(H,45,53)(H,46,54)/t33-,34-,35+,36+/m0/s1
InChIKeyWCFVQFHQHLAVCQ-CLLHQPRTSA-N
XLogP4.44
TPSA228.08 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.91
LogP ≤ 54.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze methyl N-[(1R)-2-[(2S)-2-[[3-[4-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenoxy]sulfonyloxyphenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl N-[(1R)-2-oxo-1-phenyl-2-[(2S)-2-[[4-[4-[[(2S)-1-[(2R)-2-phenylpropanoyl]piperidine-2-carbonyl]amino]phenyl]phenyl]carbamoyl]piperidin-1-yl]ethyl]carbamate
CID 118859530
methyl N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(propan-2-ylcarbamoyl)pyrrolidin-1-yl]ethyl]carbamate
CID 59616659
methyl N-[2-[2-[[4-(4-formamidophenyl)phenyl]carbamoyl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 144739321
methyl N-[(1R)-2-[(2S)-2-[[7-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-9-(pyridin-3-ylmethyl)carbazol-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 134297860
methyl N-[(1R)-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 71164933
methyl N-[(1R)-2-[(2S)-2-[[4-[5-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-7-methyl-1-benzofuran-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 66833699
(2S)-1-[(2R)-2-(2-methylpropanoylamino)-2-phenylacetyl]-N-[4-[4-[[(2S)-1-[(2R)-2-(2-methylpropanoylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]phenyl]pyrrolidine-2-carboxamide
CID 70896312
[2-[(2S)-2-[[4-[5-[[(2S)-1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-7-methyl-1-benzofuran-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
CID 155059281
(2R)-2-N-(3-methoxyphenyl)-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 51552699
2-N-(3-methoxyphenyl)-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 24792717
methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-(phenylcarbamoyl)pyrrolidin-1-yl]butan-2-yl]carbamate
CID 118890438
5-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-2-[4-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1H-indole-3-carboxylic acid
CID 87113738

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[(2S)-2-[[3-[4-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenoxy]sulfonyloxyphenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of methyl N-[(1R)-2-[(2S)-2-[[3-[4-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenoxy]sulfonyloxyphenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 142736566) is methyl N-[(1R)-2-[(2S)-2-[[3-[4-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenoxy]sulfonyloxyphenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.
What is the SMILES notation for methyl N-[(1R)-2-[(2S)-2-[[3-[4-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenoxy]sulfonyloxyphenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for methyl N-[(1R)-2-[(2S)-2-[[3-[4-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenoxy]sulfonyloxyphenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(OS(=O)(=O)Oc2cccc(NC(=O)[C@@H]3CCCN3C(=O)[C@H](NC(=O)OC)c3ccccc3)c2)cc1)c1ccccc1.
What is the InChIKey of methyl N-[(1R)-2-[(2S)-2-[[3-[4-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenoxy]sulfonyloxyphenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The InChIKey is WCFVQFHQHLAVCQ-CLLHQPRTSA-N. The full InChI is InChI=1S/C42H44N6O12S/c1-57-41(53)45-35(27-12-5-3-6-13-27)39(51)47-24-10-18-33(47)37(49)43-29-20-22-31(23-21-29)59-61(55,56)60-32-17-9-16-30(26-32)44-38(50)34-19-11-25-48(34)40(52)36(46-42(54)58-2)28-14-7-4-8-15-28/h3-9,12-17,20-23,26,33-36H,10-11,18-19,24-25H2,1-2H3,(H,43,49)(H,44,50)(H,45,53)(H,46,54)/t33-,34-,35+,36+/m0/s1.
What are the key properties of methyl N-[(1R)-2-[(2S)-2-[[3-[4-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenoxy]sulfonyloxyphenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
methyl N-[(1R)-2-[(2S)-2-[[3-[4-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenoxy]sulfonyloxyphenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 856.91 g/mol, XLogP of 4.44, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1R)-2-[(2S)-2-[[3-[4-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenoxy]sulfonyloxyphenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 142736566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).