methyl N-[(1R)-2-[(2S)-2-[[4-[4-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-2-methylphenyl]-3-methylphenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C44H48N6O8 — CID 118861733

IUPACmethyl N-[(1R)-2-[(2S)-2-[[4-[4-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-2-methylphenyl]-3-methylphenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@H](NC(=O)OC)c3ccccc3)cc2C)c(C)c1)c1ccccc1
InChIInChI=1S/C44H48N6O8/c1-27-25-31(45-39(51)35-17-11-23-49(35)41(53)37(47-43(55)57-3)29-13-7-5-8-14-29)19-21-33(27)34-22-20-32(26-28(34)2)46-40(52)36-18-12-24-50(36)42(54)38(48-44(56)58-4)30-15-9-6-10-16-30/h5-10,13-16,19-22,25-26,35-38H,11-12,17-18,23-24H2,1-4H3,(H,45,51)(H,46,52)(H,47,55)(H,48,56)/t35-,36-,37+,38+/m0/s1
InChIKeyFKAKCFQSXUNUNP-CDBYGCFJSA-N
MW788.90 g/mol
LogP6.02
Rot. Bonds11

About methyl N-[(1R)-2-[(2S)-2-[[4-[4-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-2-methylphenyl]-3-methylphenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[(2S)-2-[[4-[4-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-2-methylphenyl]-3-methylphenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 118861733) has the molecular formula C44H48N6O8 and a molecular weight of 788.90 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2S)-2-[[4-[4-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-2-methylphenyl]-3-methylphenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1R)-2-[(2S)-2-[[4-[4-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-2-methylphenyl]-3-methylphenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
PubChem CID118861733
Molecular FormulaC44H48N6O8
Molecular Weight788.90 g/mol
Exact Mass788.35
IUPAC Namemethyl N-[(1R)-2-[(2S)-2-[[4-[4-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-2-methylphenyl]-3-methylphenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@H](NC(=O)OC)c3ccccc3)cc2C)c(C)c1)c1ccccc1
InChIInChI=1S/C44H48N6O8/c1-27-25-31(45-39(51)35-17-11-23-49(35)41(53)37(47-43(55)57-3)29-13-7-5-8-14-29)19-21-33(27)34-22-20-32(26-28(34)2)46-40(52)36-18-12-24-50(36)42(54)38(48-44(56)58-4)30-15-9-6-10-16-30/h5-10,13-16,19-22,25-26,35-38H,11-12,17-18,23-24H2,1-4H3,(H,45,51)(H,46,52)(H,47,55)(H,48,56)/t35-,36-,37+,38+/m0/s1
InChIKeyFKAKCFQSXUNUNP-CDBYGCFJSA-N
XLogP6.02
TPSA175.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.90
LogP ≤ 56.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl N-[(1R)-2-[(2S)-2-[[4-[4-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-2-methylphenyl]-3-methylphenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[(2S)-2-[[4-[4-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-2-methylphenyl]-3-methylphenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of methyl N-[(1R)-2-[(2S)-2-[[4-[4-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-2-methylphenyl]-3-methylphenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 118861733) is methyl N-[(1R)-2-[(2S)-2-[[4-[4-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-2-methylphenyl]-3-methylphenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.
What is the SMILES notation for methyl N-[(1R)-2-[(2S)-2-[[4-[4-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-2-methylphenyl]-3-methylphenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for methyl N-[(1R)-2-[(2S)-2-[[4-[4-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-2-methylphenyl]-3-methylphenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@H](NC(=O)OC)c3ccccc3)cc2C)c(C)c1)c1ccccc1.
What is the InChIKey of methyl N-[(1R)-2-[(2S)-2-[[4-[4-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-2-methylphenyl]-3-methylphenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The InChIKey is FKAKCFQSXUNUNP-CDBYGCFJSA-N. The full InChI is InChI=1S/C44H48N6O8/c1-27-25-31(45-39(51)35-17-11-23-49(35)41(53)37(47-43(55)57-3)29-13-7-5-8-14-29)19-21-33(27)34-22-20-32(26-28(34)2)46-40(52)36-18-12-24-50(36)42(54)38(48-44(56)58-4)30-15-9-6-10-16-30/h5-10,13-16,19-22,25-26,35-38H,11-12,17-18,23-24H2,1-4H3,(H,45,51)(H,46,52)(H,47,55)(H,48,56)/t35-,36-,37+,38+/m0/s1.
What are the key properties of methyl N-[(1R)-2-[(2S)-2-[[4-[4-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-2-methylphenyl]-3-methylphenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
methyl N-[(1R)-2-[(2S)-2-[[4-[4-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-2-methylphenyl]-3-methylphenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 788.90 g/mol, XLogP of 6.02, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1R)-2-[(2S)-2-[[4-[4-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-2-methylphenyl]-3-methylphenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 118861733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).