methyl N-[(2S)-1-[(2S)-2-[2-[6-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]naphthalen-2-yl]acetyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C41H51N5O8 — CID 58316324

IUPACmethyl N-[(2S)-1-[(2S)-2-[2-[6-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]naphthalen-2-yl]acetyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Cc1ccc2cc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3)ccc2c1)C(C)C
InChIInChI=1S/C41H51N5O8/c1-24(2)35(43-40(51)53-5)38(49)45-19-7-9-32(45)34(47)22-26-11-12-30-23-29(14-13-28(30)21-26)27-15-17-31(18-16-27)42-37(48)33-10-8-20-46(33)39(50)36(25(3)4)44-41(52)54-6/h11-18,21,23-25,32-33,35-36H,7-10,19-20,22H2,1-6H3,(H,42,48)(H,43,51)(H,44,52)/t32-,33-,35-,36-/m0/s1
InChIKeyNFKDXBFMNXLZNN-IZVAWUQISA-N
MW741.89 g/mol
LogP5.30
Rot. Bonds12

About methyl N-[(2S)-1-[(2S)-2-[2-[6-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]naphthalen-2-yl]acetyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[2-[6-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]naphthalen-2-yl]acetyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 58316324) has the molecular formula C41H51N5O8 and a molecular weight of 741.89 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[2-[6-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]naphthalen-2-yl]acetyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[2-[6-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]naphthalen-2-yl]acetyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID58316324
Molecular FormulaC41H51N5O8
Molecular Weight741.89 g/mol
Exact Mass741.37
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[2-[6-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]naphthalen-2-yl]acetyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Cc1ccc2cc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3)ccc2c1)C(C)C
InChIInChI=1S/C41H51N5O8/c1-24(2)35(43-40(51)53-5)38(49)45-19-7-9-32(45)34(47)22-26-11-12-30-23-29(14-13-28(30)21-26)27-15-17-31(18-16-27)42-37(48)33-10-8-20-46(33)39(50)36(25(3)4)44-41(52)54-6/h11-18,21,23-25,32-33,35-36H,7-10,19-20,22H2,1-6H3,(H,42,48)(H,43,51)(H,44,52)/t32-,33-,35-,36-/m0/s1
InChIKeyNFKDXBFMNXLZNN-IZVAWUQISA-N
XLogP5.30
TPSA163.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.89
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl N-[(2S)-1-[(2S)-2-[2-[6-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]naphthalen-2-yl]acetyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[2-[6-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]naphthalen-2-yl]acetyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[2-[6-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]naphthalen-2-yl]acetyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 58316324) is methyl N-[(2S)-1-[(2S)-2-[2-[6-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]naphthalen-2-yl]acetyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[2-[6-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]naphthalen-2-yl]acetyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[2-[6-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]naphthalen-2-yl]acetyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Cc1ccc2cc(-c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3)ccc2c1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[2-[6-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]naphthalen-2-yl]acetyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is NFKDXBFMNXLZNN-IZVAWUQISA-N. The full InChI is InChI=1S/C41H51N5O8/c1-24(2)35(43-40(51)53-5)38(49)45-19-7-9-32(45)34(47)22-26-11-12-30-23-29(14-13-28(30)21-26)27-15-17-31(18-16-27)42-37(48)33-10-8-20-46(33)39(50)36(25(3)4)44-41(52)54-6/h11-18,21,23-25,32-33,35-36H,7-10,19-20,22H2,1-6H3,(H,42,48)(H,43,51)(H,44,52)/t32-,33-,35-,36-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[2-[6-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]naphthalen-2-yl]acetyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[2-[6-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]naphthalen-2-yl]acetyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 741.89 g/mol, XLogP of 5.30, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[2-[6-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]naphthalen-2-yl]acetyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58316324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).