methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[2-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]phenyl]-1-phenylethyl]phenyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C42H52N6O8 — CID 140580453

IUPACmethyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[2-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]phenyl]-1-phenylethyl]phenyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCC[C@H](NC(=O)OC)C(=O)N1CCC[C@@]1(C(N)=O)c1ccc(CC(c2ccccc2)c2ccc([C@]3(C(N)=O)CCCN3C(=O)[C@H](CC)NC(=O)OC)cc2)cc1
InChIInChI=1S/C42H52N6O8/c1-5-33(45-39(53)55-3)35(49)47-24-10-22-41(47,37(43)51)30-18-14-27(15-19-30)26-32(28-12-8-7-9-13-28)29-16-20-31(21-17-29)42(38(44)52)23-11-25-48(42)36(50)34(6-2)46-40(54)56-4/h7-9,12-21,32-34H,5-6,10-11,22-26H2,1-4H3,(H2,43,51)(H2,44,52)(H,45,53)(H,46,54)/t32?,33-,34-,41-,42-/m0/s1
InChIKeyGGMHQCPVVPHMHT-TWYHRCLESA-N
MW768.91 g/mol
LogP3.94
Rot. Bonds14

About methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[2-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]phenyl]-1-phenylethyl]phenyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[2-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]phenyl]-1-phenylethyl]phenyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 140580453) has the molecular formula C42H52N6O8 and a molecular weight of 768.91 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[2-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]phenyl]-1-phenylethyl]phenyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[2-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]phenyl]-1-phenylethyl]phenyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
PubChem CID140580453
Molecular FormulaC42H52N6O8
Molecular Weight768.91 g/mol
Exact Mass768.38
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[2-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]phenyl]-1-phenylethyl]phenyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCC[C@H](NC(=O)OC)C(=O)N1CCC[C@@]1(C(N)=O)c1ccc(CC(c2ccccc2)c2ccc([C@]3(C(N)=O)CCCN3C(=O)[C@H](CC)NC(=O)OC)cc2)cc1
InChIInChI=1S/C42H52N6O8/c1-5-33(45-39(53)55-3)35(49)47-24-10-22-41(47,37(43)51)30-18-14-27(15-19-30)26-32(28-12-8-7-9-13-28)29-16-20-31(21-17-29)42(38(44)52)23-11-25-48(42)36(50)34(6-2)46-40(54)56-4/h7-9,12-21,32-34H,5-6,10-11,22-26H2,1-4H3,(H2,43,51)(H2,44,52)(H,45,53)(H,46,54)/t32?,33-,34-,41-,42-/m0/s1
InChIKeyGGMHQCPVVPHMHT-TWYHRCLESA-N
XLogP3.94
TPSA203.46 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500768.91
LogP ≤ 53.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[2-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]phenyl]-1-phenylethyl]phenyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[2-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]phenyl]-1-phenylethyl]phenyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[2-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]phenyl]-1-phenylethyl]phenyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 140580453) is methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[2-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]phenyl]-1-phenylethyl]phenyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[2-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]phenyl]-1-phenylethyl]phenyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[2-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]phenyl]-1-phenylethyl]phenyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is CC[C@H](NC(=O)OC)C(=O)N1CCC[C@@]1(C(N)=O)c1ccc(CC(c2ccccc2)c2ccc([C@]3(C(N)=O)CCCN3C(=O)[C@H](CC)NC(=O)OC)cc2)cc1.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[2-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]phenyl]-1-phenylethyl]phenyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The InChIKey is GGMHQCPVVPHMHT-TWYHRCLESA-N. The full InChI is InChI=1S/C42H52N6O8/c1-5-33(45-39(53)55-3)35(49)47-24-10-22-41(47,37(43)51)30-18-14-27(15-19-30)26-32(28-12-8-7-9-13-28)29-16-20-31(21-17-29)42(38(44)52)23-11-25-48(42)36(50)34(6-2)46-40(54)56-4/h7-9,12-21,32-34H,5-6,10-11,22-26H2,1-4H3,(H2,43,51)(H2,44,52)(H,45,53)(H,46,54)/t32?,33-,34-,41-,42-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[2-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]phenyl]-1-phenylethyl]phenyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[2-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]phenyl]-1-phenylethyl]phenyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 768.91 g/mol, XLogP of 3.94, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-carbamoyl-2-[4-[2-[4-[(2S)-2-carbamoyl-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]phenyl]-1-phenylethyl]phenyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 140580453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).