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

C48H48N8O8 — CID 134297860

IUPACmethyl 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
SMILESCOC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc2c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@H](NC(=O)OC)c4ccccc4)cc3n(Cc3cccnc3)c2c1)c1ccccc1
InChIInChI=1S/C48H48N8O8/c1-63-47(61)52-41(31-13-5-3-6-14-31)45(59)54-24-10-17-37(54)43(57)50-33-19-21-35-36-22-20-34(27-40(36)56(39(35)26-33)29-30-12-9-23-49-28-30)51-44(58)38-18-11-25-55(38)46(60)42(53-48(62)64-2)32-15-7-4-8-16-32/h3-9,12-16,19-23,26-28,37-38,41-42H,10-11,17-18,24-25,29H2,1-2H3,(H,50,57)(H,51,58)(H,52,61)(H,53,62)/t37-,38-,41+,42+/m0/s1
InChIKeyOGMVVUDOOJSLGO-WZIOGPPVSA-N
MW864.96 g/mol
LogP6.29
Rot. Bonds12

About 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

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 (PubChem CID 134297860) has the molecular formula C48H48N8O8 and a molecular weight of 864.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID134297860
Molecular FormulaC48H48N8O8
Molecular Weight864.96 g/mol
Exact Mass864.36
IUPAC Namemethyl 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
SMILESCOC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc2c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@H](NC(=O)OC)c4ccccc4)cc3n(Cc3cccnc3)c2c1)c1ccccc1
InChIInChI=1S/C48H48N8O8/c1-63-47(61)52-41(31-13-5-3-6-14-31)45(59)54-24-10-17-37(54)43(57)50-33-19-21-35-36-22-20-34(27-40(36)56(39(35)26-33)29-30-12-9-23-49-28-30)51-44(58)38-18-11-25-55(38)46(60)42(53-48(62)64-2)32-15-7-4-8-16-32/h3-9,12-16,19-23,26-28,37-38,41-42H,10-11,17-18,24-25,29H2,1-2H3,(H,50,57)(H,51,58)(H,52,61)(H,53,62)/t37-,38-,41+,42+/m0/s1
InChIKeyOGMVVUDOOJSLGO-WZIOGPPVSA-N
XLogP6.29
TPSA193.30 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.96
LogP ≤ 56.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

[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
[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-[[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
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
methyl N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(propan-2-ylcarbamoyl)pyrrolidin-1-yl]ethyl]carbamate
CID 59616659
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
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-[2-[2-[[4-(4-formamidophenyl)phenyl]carbamoyl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 144739321
methyl N-[(1R)-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 71164933
methyl N-[(1R)-2-[2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 91593167
methyl N-[(1S)-2-[2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 91474792
methyl N-[(2S)-1-[2-[[4-[[N-[[4-[[1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 70843764

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc2c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@H](NC(=O)OC)c4ccccc4)cc3n(Cc3cccnc3)c2c1)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is OGMVVUDOOJSLGO-WZIOGPPVSA-N. The full InChI is InChI=1S/C48H48N8O8/c1-63-47(61)52-41(31-13-5-3-6-14-31)45(59)54-24-10-17-37(54)43(57)50-33-19-21-35-36-22-20-34(27-40(36)56(39(35)26-33)29-30-12-9-23-49-28-30)51-44(58)38-18-11-25-55(38)46(60)42(53-48(62)64-2)32-15-7-4-8-16-32/h3-9,12-16,19-23,26-28,37-38,41-42H,10-11,17-18,24-25,29H2,1-2H3,(H,50,57)(H,51,58)(H,52,61)(H,53,62)/t37-,38-,41+,42+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 864.96 g/mol, XLogP of 6.29, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134297860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).