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

C34H44N6O10 — CID 51038147

IUPACmethyl 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
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)[C@@H](C)O)C4)cc3)cc2)C1)[C@H](C)O
InChIInChI=1S/C34H44N6O10/c1-19(41)27(37-33(47)49-3)31(45)39-15-13-23(17-39)29(43)35-25-9-5-21(6-10-25)22-7-11-26(12-8-22)36-30(44)24-14-16-40(18-24)32(46)28(20(2)42)38-34(48)50-4/h5-12,19-20,23-24,27-28,41-42H,13-18H2,1-4H3,(H,35,43)(H,36,44)(H,37,47)(H,38,48)/t19-,20+,23+,24-,27-,28+
InChIKeyXSTWNEBTVMWWCX-FQTVUXPASA-N
MW696.76 g/mol
LogP1.14
Rot. Bonds11

About 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

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 (PubChem CID 51038147) has the molecular formula C34H44N6O10 and a molecular weight of 696.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID51038147
Molecular FormulaC34H44N6O10
Molecular Weight696.76 g/mol
Exact Mass696.31
IUPAC Namemethyl 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
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)[C@@H](C)O)C4)cc3)cc2)C1)[C@H](C)O
InChIInChI=1S/C34H44N6O10/c1-19(41)27(37-33(47)49-3)31(45)39-15-13-23(17-39)29(43)35-25-9-5-21(6-10-25)22-7-11-26(12-8-22)36-30(44)24-14-16-40(18-24)32(46)28(20(2)42)38-34(48)50-4/h5-12,19-20,23-24,27-28,41-42H,13-18H2,1-4H3,(H,35,43)(H,36,44)(H,37,47)(H,38,48)/t19-,20+,23+,24-,27-,28+
InChIKeyXSTWNEBTVMWWCX-FQTVUXPASA-N
XLogP1.14
TPSA215.94 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.76
LogP ≤ 51.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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-[(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
methyl N-[(2S)-3-methyl-1-[(3R)-3-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 90136532
(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
methyl N-[(2S)-3-methyl-1-oxo-1-[(3S)-3-[[4-[4-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 58185262
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
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
methyl N-[(2S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 118549134
methyl N-[1-[2-[[4-(4-bromophenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 66620562
N-(4-acetamidophenyl)-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 31669191
4-N-(4-methoxyphenyl)-1-N-propan-2-ylpiperidine-1,4-dicarboxamide
CID 46428723
N-(3,4-dimethoxyphenyl)-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 32676956

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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)[C@@H](C)O)C4)cc3)cc2)C1)[C@H](C)O.
What is the InChIKey of 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?
The InChIKey is XSTWNEBTVMWWCX-FQTVUXPASA-N. The full InChI is InChI=1S/C34H44N6O10/c1-19(41)27(37-33(47)49-3)31(45)39-15-13-23(17-39)29(43)35-25-9-5-21(6-10-25)22-7-11-26(12-8-22)36-30(44)24-14-16-40(18-24)32(46)28(20(2)42)38-34(48)50-4/h5-12,19-20,23-24,27-28,41-42H,13-18H2,1-4H3,(H,35,43)(H,36,44)(H,37,47)(H,38,48)/t19-,20+,23+,24-,27-,28+.
What are the key properties of 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?
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 has a molecular weight of 696.76 g/mol, XLogP of 1.14, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 51038147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).