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

C42H53N7O8 — CID 70843764

IUPACmethyl 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
SMILESCC[C@H](NC(=O)OC)C(=O)N1CCCC1C(=O)Nc1ccc(CN(Cc2ccc(NC(=O)C3CCCN3C(=O)[C@H](CC)NC(=O)OC)cc2)c2ccccc2)cc1
InChIInChI=1S/C42H53N7O8/c1-5-33(45-41(54)56-3)39(52)48-24-10-14-35(48)37(50)43-30-20-16-28(17-21-30)26-47(32-12-8-7-9-13-32)27-29-18-22-31(23-19-29)44-38(51)36-15-11-25-49(36)40(53)34(6-2)46-42(55)57-4/h7-9,12-13,16-23,33-36H,5-6,10-11,14-15,24-27H2,1-4H3,(H,43,50)(H,44,51)(H,45,54)(H,46,55)/t33-,34-,35?,36?/m0/s1
InChIKeyXTLRPCKPBQBCAJ-YCNBTAOTSA-N
MW783.93 g/mol
LogP5.02
Rot. Bonds15

About 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

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 (PubChem CID 70843764) has the molecular formula C42H53N7O8 and a molecular weight of 783.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID70843764
Molecular FormulaC42H53N7O8
Molecular Weight783.93 g/mol
Exact Mass783.40
IUPAC Namemethyl 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
SMILESCC[C@H](NC(=O)OC)C(=O)N1CCCC1C(=O)Nc1ccc(CN(Cc2ccc(NC(=O)C3CCCN3C(=O)[C@H](CC)NC(=O)OC)cc2)c2ccccc2)cc1
InChIInChI=1S/C42H53N7O8/c1-5-33(45-41(54)56-3)39(52)48-24-10-14-35(48)37(50)43-30-20-16-28(17-21-30)26-47(32-12-8-7-9-13-32)27-29-18-22-31(23-19-29)44-38(51)36-15-11-25-49(36)40(53)34(6-2)46-42(55)57-4/h7-9,12-13,16-23,33-36H,5-6,10-11,14-15,24-27H2,1-4H3,(H,43,50)(H,44,51)(H,45,54)(H,46,55)/t33-,34-,35?,36?/m0/s1
InChIKeyXTLRPCKPBQBCAJ-YCNBTAOTSA-N
XLogP5.02
TPSA178.72 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.93
LogP ≤ 55.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

methyl N-[(2S)-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 59540352
methyl N-[(2S)-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2R)-2-(diethylamino)propanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 163457100
methyl N-[1-[2-[[4-[[N-[[4-[[1-(3-ethenyl-2-piperidin-1-ylpent-3-enoyl)pyrrolidine-2-carbonyl]amino]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 90783114
(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-[(2S)-1-[(2S)-2-[(E)-2-[4-[[N-[[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]ethenyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 59540267
1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-N-[4-[[N-[[4-[[(2S)-1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide
CID 91363853
(2S)-1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]-N-[4-[[N-[[4-[[(2S)-1-[(2S)-2-[(2-methoxyacetyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]pyrrolidine-2-carboxamide
CID 59540111
methyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2R)-2-[[(2R)-oxolane-2-carbonyl]amino]-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 59540355
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
1-[(2R)-2-(diethylamino)-2-phenylacetyl]-N-[4-[[N-[[4-[[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]pyrrolidine-2-carboxamide
CID 91547840
[(2S)-1-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 68765137
[(1R)-2-[(2S)-2-[[4-[[N-[[4-[[(2S)-1-[(2R)-2-acetyloxy-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]-4-fluoroanilino]methyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl] acetate
CID 59540343

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@H](NC(=O)OC)C(=O)N1CCCC1C(=O)Nc1ccc(CN(Cc2ccc(NC(=O)C3CCCN3C(=O)[C@H](CC)NC(=O)OC)cc2)c2ccccc2)cc1.
What is the InChIKey of 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?
The InChIKey is XTLRPCKPBQBCAJ-YCNBTAOTSA-N. The full InChI is InChI=1S/C42H53N7O8/c1-5-33(45-41(54)56-3)39(52)48-24-10-14-35(48)37(50)43-30-20-16-28(17-21-30)26-47(32-12-8-7-9-13-32)27-29-18-22-31(23-19-29)44-38(51)36-15-11-25-49(36)40(53)34(6-2)46-42(55)57-4/h7-9,12-13,16-23,33-36H,5-6,10-11,14-15,24-27H2,1-4H3,(H,43,50)(H,44,51)(H,45,54)(H,46,55)/t33-,34-,35?,36?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 783.93 g/mol, XLogP of 5.02, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70843764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).