methyl N-[(1R)-2-[(3R)-3-[[4-[4-[[(3S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

C40H52N6O10 — CID 51036263

IUPACmethyl N-[(1R)-2-[(3R)-3-[[4-[4-[[(3S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CC[C@H](C(=O)Nc2ccc(-c3ccc(NC(=O)[C@@H]4CCN(C(=O)[C@H](NC(=O)OC)C5CCOCC5)C4)cc3)cc2)C1)C1CCOCC1
InChIInChI=1S/C40H52N6O10/c1-53-39(51)43-33(27-13-19-55-20-14-27)37(49)45-17-11-29(23-45)35(47)41-31-7-3-25(4-8-31)26-5-9-32(10-6-26)42-36(48)30-12-18-46(24-30)38(50)34(44-40(52)54-2)28-15-21-56-22-16-28/h3-10,27-30,33-34H,11-24H2,1-2H3,(H,41,47)(H,42,48)(H,43,51)(H,44,52)/t29-,30+,33-,34+
InChIKeyGNCDGTNUMJIETA-JSUIZOTQSA-N
MW776.89 g/mol
LogP3.23
Rot. Bonds11

About methyl N-[(1R)-2-[(3R)-3-[[4-[4-[[(3S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

methyl N-[(1R)-2-[(3R)-3-[[4-[4-[[(3S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 51036263) has the molecular formula C40H52N6O10 and a molecular weight of 776.89 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(3R)-3-[[4-[4-[[(3S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1R)-2-[(3R)-3-[[4-[4-[[(3S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
PubChem CID51036263
Molecular FormulaC40H52N6O10
Molecular Weight776.89 g/mol
Exact Mass776.37
IUPAC Namemethyl N-[(1R)-2-[(3R)-3-[[4-[4-[[(3S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CC[C@H](C(=O)Nc2ccc(-c3ccc(NC(=O)[C@@H]4CCN(C(=O)[C@H](NC(=O)OC)C5CCOCC5)C4)cc3)cc2)C1)C1CCOCC1
InChIInChI=1S/C40H52N6O10/c1-53-39(51)43-33(27-13-19-55-20-14-27)37(49)45-17-11-29(23-45)35(47)41-31-7-3-25(4-8-31)26-5-9-32(10-6-26)42-36(48)30-12-18-46(24-30)38(50)34(44-40(52)54-2)28-15-21-56-22-16-28/h3-10,27-30,33-34H,11-24H2,1-2H3,(H,41,47)(H,42,48)(H,43,51)(H,44,52)/t29-,30+,33-,34+
InChIKeyGNCDGTNUMJIETA-JSUIZOTQSA-N
XLogP3.23
TPSA193.94 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500776.89
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze methyl N-[(1R)-2-[(3R)-3-[[4-[4-[[(3S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate with MolForge

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Related Compounds

methyl N-[(2S,3S)-3-hydroxy-1-[(3R)-3-[[4-[4-[[(3S)-1-[(2R,3R)-3-hydroxy-2-(methoxycarbonylamino)butanoyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 51038147
methyl N-[(2S)-1-[(3S)-3-[[4-(4-acetamidophenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58185408
methyl N-[1-cyclopropyl-2-[(2S)-2-[5-[4-[4-[[(3S)-1-[2-cyclopropyl-2-(methoxycarbonylamino)acetyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 51038561
(3S)-1-[(2S)-2-hydroxy-2-phenylacetyl]-N-[4-[4-[[(3R)-1-[(2R)-2-hydroxy-2-phenylacetyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]pyrrolidine-3-carboxamide
CID 51035635
(3R)-N-[4-(3-methoxyphenyl)phenyl]-1-(oxane-4-carbonyl)piperidine-3-carboxamide
CID 26397760
methyl N-[(2R)-1-[(2S)-2-[5-[4-[4-[[(3R)-1-[(2S)-2-(methoxycarbonylamino)propanoyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 51036427
1-[2-amino-2-(oxan-4-yl)acetyl]-N-(4-fluorophenyl)piperidine-4-carboxamide;hydrochloride
CID 120791567
methyl N-[(1S)-1-cyclopropyl-2-oxo-2-pyrrolidin-1-ylethyl]carbamate
CID 126658283
1-(2-methylpropanoyl)-N-(4-morpholin-4-ylphenyl)piperidine-4-carboxamide
CID 31778030
1-(2-acetamido-2-cyclopentylacetyl)-N-phenylpiperidine-4-carboxamide
CID 51272766
methyl N-[2-amino-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 123481327
N-(4-bromophenyl)-1-(oxane-4-carbonyl)piperidine-4-carboxamide
CID 113007421

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[(3R)-3-[[4-[4-[[(3S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
The IUPAC name of methyl N-[(1R)-2-[(3R)-3-[[4-[4-[[(3S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (CID 51036263) is methyl N-[(1R)-2-[(3R)-3-[[4-[4-[[(3S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.
What is the SMILES notation for methyl N-[(1R)-2-[(3R)-3-[[4-[4-[[(3S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
The canonical SMILES for methyl N-[(1R)-2-[(3R)-3-[[4-[4-[[(3S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is COC(=O)N[C@H](C(=O)N1CC[C@H](C(=O)Nc2ccc(-c3ccc(NC(=O)[C@@H]4CCN(C(=O)[C@H](NC(=O)OC)C5CCOCC5)C4)cc3)cc2)C1)C1CCOCC1.
What is the InChIKey of methyl N-[(1R)-2-[(3R)-3-[[4-[4-[[(3S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
The InChIKey is GNCDGTNUMJIETA-JSUIZOTQSA-N. The full InChI is InChI=1S/C40H52N6O10/c1-53-39(51)43-33(27-13-19-55-20-14-27)37(49)45-17-11-29(23-45)35(47)41-31-7-3-25(4-8-31)26-5-9-32(10-6-26)42-36(48)30-12-18-46(24-30)38(50)34(44-40(52)54-2)28-15-21-56-22-16-28/h3-10,27-30,33-34H,11-24H2,1-2H3,(H,41,47)(H,42,48)(H,43,51)(H,44,52)/t29-,30+,33-,34+.
What are the key properties of methyl N-[(1R)-2-[(3R)-3-[[4-[4-[[(3S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?
methyl N-[(1R)-2-[(3R)-3-[[4-[4-[[(3S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate has a molecular weight of 776.89 g/mol, XLogP of 3.23, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1R)-2-[(3R)-3-[[4-[4-[[(3S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidine-3-carbonyl]amino]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 51036263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).