[2-[(2S)-2-[[9-benzyl-7-[[(2S)-1-[2-(carboxyamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]carbazol-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid

C47H45N7O8 — CID 134281200

IUPAC[2-[(2S)-2-[[9-benzyl-7-[[(2S)-1-[2-(carboxyamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]carbazol-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
SMILESO=C(O)NC(C(=O)N1CCC[C@H]1C(=O)Nc1ccc2c3ccc(NC(=O)[C@@H]4CCCN4C(=O)C(NC(=O)O)c4ccccc4)cc3n(Cc3ccccc3)c2c1)c1ccccc1
InChIInChI=1S/C47H45N7O8/c55-42(36-18-10-24-52(36)44(57)40(50-46(59)60)30-14-6-2-7-15-30)48-32-20-22-34-35-23-21-33(27-39(35)54(38(34)26-32)28-29-12-4-1-5-13-29)49-43(56)37-19-11-25-53(37)45(58)41(51-47(61)62)31-16-8-3-9-17-31/h1-9,12-17,20-23,26-27,36-37,40-41,50-51H,10-11,18-19,24-25,28H2,(H,48,55)(H,49,56)(H,59,60)(H,61,62)/t36-,37-,40?,41?/m0/s1
InChIKeyJLMPPNVTEUWMDH-QXJNBXJJSA-N
MW835.92 g/mol
LogP6.72
Rot. Bonds12

About [2-[(2S)-2-[[9-benzyl-7-[[(2S)-1-[2-(carboxyamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]carbazol-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid

[2-[(2S)-2-[[9-benzyl-7-[[(2S)-1-[2-(carboxyamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]carbazol-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid (PubChem CID 134281200) has the molecular formula C47H45N7O8 and a molecular weight of 835.92 g/mol. Its IUPAC name is [2-[(2S)-2-[[9-benzyl-7-[[(2S)-1-[2-(carboxyamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]carbazol-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid.

Molecular Properties

Compound Name[2-[(2S)-2-[[9-benzyl-7-[[(2S)-1-[2-(carboxyamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]carbazol-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
PubChem CID134281200
Molecular FormulaC47H45N7O8
Molecular Weight835.92 g/mol
Exact Mass835.33
IUPAC Name[2-[(2S)-2-[[9-benzyl-7-[[(2S)-1-[2-(carboxyamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]carbazol-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
SMILESO=C(O)NC(C(=O)N1CCC[C@H]1C(=O)Nc1ccc2c3ccc(NC(=O)[C@@H]4CCCN4C(=O)C(NC(=O)O)c4ccccc4)cc3n(Cc3ccccc3)c2c1)c1ccccc1
InChIInChI=1S/C47H45N7O8/c55-42(36-18-10-24-52(36)44(57)40(50-46(59)60)30-14-6-2-7-15-30)48-32-20-22-34-35-23-21-33(27-39(35)54(38(34)26-32)28-29-12-4-1-5-13-29)49-43(56)37-19-11-25-53(37)45(58)41(51-47(61)62)31-16-8-3-9-17-31/h1-9,12-17,20-23,26-27,36-37,40-41,50-51H,10-11,18-19,24-25,28H2,(H,48,55)(H,49,56)(H,59,60)(H,61,62)/t36-,37-,40?,41?/m0/s1
InChIKeyJLMPPNVTEUWMDH-QXJNBXJJSA-N
XLogP6.72
TPSA202.41 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500835.92
LogP ≤ 56.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze [2-[(2S)-2-[[9-benzyl-7-[[(2S)-1-[2-(carboxyamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]carbazol-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid with MolForge

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Related Compounds

[2-[(2S)-2-[[7-[[(2S)-1-[2-(carboxyamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-9-[2-(2-methoxyethoxy)ethyl]carbazol-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
CID 134281071
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
(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
methyl N-[(1R)-2-[(2S)-2-[2-[7-[2-[(2S)-1-[(2R)-2-acetamido-2-phenylacetyl]pyrrolidin-2-yl]-2-oxoethyl]-9-[[3-(2,2-dimethylpropanoylamino)phenyl]methyl]carbazol-2-yl]acetyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 159376481
1-[(2R)-2-(ethylamino)-2-phenylacetyl]-N-[4-[[N-[[4-[[1-[(2R)-2-(ethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidine-2-carboxamide
CID 161436502
[2-[(2S)-2-[[4-[5-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
CID 138592241
[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
(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[4-[[N-[[4-[[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide
CID 46927909
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
(2S)-N-[4-[2-[4-[[(2S)-1-[(2R)-2-(methylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]-1-[(2R)-2-phenylbutanoyl]pyrrolidine-2-carboxamide
CID 158155013
methyl N-[(1R)-2-[(2S)-2-[5-[9-butyl-7-[[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]carbazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 134298157
(2S)-1-[(2R)-2-(3-methylbutanoylamino)-2-phenylacetyl]-N-[4-[5-[[1-[(2S)-2-(3-methylbutanoylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-1H-indol-2-yl]phenyl]pyrrolidine-2-carboxamide
CID 66697414

Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-2-[[9-benzyl-7-[[(2S)-1-[2-(carboxyamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]carbazol-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid?
The IUPAC name of [2-[(2S)-2-[[9-benzyl-7-[[(2S)-1-[2-(carboxyamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]carbazol-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid (CID 134281200) is [2-[(2S)-2-[[9-benzyl-7-[[(2S)-1-[2-(carboxyamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]carbazol-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid.
What is the SMILES notation for [2-[(2S)-2-[[9-benzyl-7-[[(2S)-1-[2-(carboxyamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]carbazol-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid?
The canonical SMILES for [2-[(2S)-2-[[9-benzyl-7-[[(2S)-1-[2-(carboxyamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]carbazol-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid is O=C(O)NC(C(=O)N1CCC[C@H]1C(=O)Nc1ccc2c3ccc(NC(=O)[C@@H]4CCCN4C(=O)C(NC(=O)O)c4ccccc4)cc3n(Cc3ccccc3)c2c1)c1ccccc1.
What is the InChIKey of [2-[(2S)-2-[[9-benzyl-7-[[(2S)-1-[2-(carboxyamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]carbazol-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid?
The InChIKey is JLMPPNVTEUWMDH-QXJNBXJJSA-N. The full InChI is InChI=1S/C47H45N7O8/c55-42(36-18-10-24-52(36)44(57)40(50-46(59)60)30-14-6-2-7-15-30)48-32-20-22-34-35-23-21-33(27-39(35)54(38(34)26-32)28-29-12-4-1-5-13-29)49-43(56)37-19-11-25-53(37)45(58)41(51-47(61)62)31-16-8-3-9-17-31/h1-9,12-17,20-23,26-27,36-37,40-41,50-51H,10-11,18-19,24-25,28H2,(H,48,55)(H,49,56)(H,59,60)(H,61,62)/t36-,37-,40?,41?/m0/s1.
What are the key properties of [2-[(2S)-2-[[9-benzyl-7-[[(2S)-1-[2-(carboxyamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]carbazol-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid?
[2-[(2S)-2-[[9-benzyl-7-[[(2S)-1-[2-(carboxyamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]carbazol-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid has a molecular weight of 835.92 g/mol, XLogP of 6.72, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S)-2-[[9-benzyl-7-[[(2S)-1-[2-(carboxyamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]carbazol-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid is sourced from PubChem (CID 134281200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).