methyl N-[2-[(2S)-2-[4-[4-[4-[4-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]cyclopenta-1,3-dien-1-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-(2-methyloxan-4-yl)-2-oxoethyl]carbamate

C46H57N5O7 — CID 158446502

About methyl N-[2-[(2S)-2-[4-[4-[4-[4-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]cyclopenta-1,3-dien-1-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-(2-methyloxan-4-yl)-2-oxoethyl]carbamate

methyl N-[2-[(2S)-2-[4-[4-[4-[4-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]cyclopenta-1,3-dien-1-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-(2-methyloxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 158446502) has the molecular formula C46H57N5O7 and a molecular weight of 791.99 g/mol. Its IUPAC name is methyl N-[2-[(2S)-2-[4-[4-[4-[4-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]cyclopenta-1,3-dien-1-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-(2-methyloxan-4-yl)-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[(2S)-2-[4-[4-[4-[4-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]cyclopenta-1,3-dien-1-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-(2-methyloxan-4-yl)-2-oxoethyl]carbamate
• PubChem CID: 158446502
• Molecular Formula: C46H57N5O7
• Molecular Weight: 791.99 g/mol
• Exact Mass: 791.43
• IUPAC Name: methyl N-[2-[(2S)-2-[4-[4-[4-[4-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]cyclopenta-1,3-dien-1-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-(2-methyloxan-4-yl)-2-oxoethyl]carbamate
• SMILES: COC(=O)NC(C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CC=C(C5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)C4)cc3)cc2)C1)C1CCOC(C)C1
• InChI: InChI=1S/C46H57N5O7/c1-28(2)41(48-45(54)56-4)43(52)50-21-6-8-39(50)35-19-18-34(25-35)32-14-10-30(11-15-32)31-12-16-33(17-13-31)37-26-38(47-27-37)40-9-7-22-51(40)44(53)42(49-46(55)57-5)36-20-23-58-29(3)24-36/h10-19,27-29,36,39-42H,6-9,20-26H2,1-5H3,(H,48,54)(H,49,55)/t29?,36?,39?,40-,41-,42?/m0/s1
• InChIKey: LSVONQBMYPDVGY-CQGNZLNHSA-N
• XLogP: 7.16
• TPSA: 138.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.99
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(2S)-2-[4-[4-[4-[4-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]cyclopenta-1,3-dien-1-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-(2-methyloxan-4-yl)-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[2-[(2S)-2-[4-[4-[4-[4-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]cyclopenta-1,3-dien-1-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-(2-methyloxan-4-yl)-2-oxoethyl]carbamate (CID 158446502) is methyl N-[2-[(2S)-2-[4-[4-[4-[4-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]cyclopenta-1,3-dien-1-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-(2-methyloxan-4-yl)-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[2-[(2S)-2-[4-[4-[4-[4-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]cyclopenta-1,3-dien-1-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-(2-methyloxan-4-yl)-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[2-[(2S)-2-[4-[4-[4-[4-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]cyclopenta-1,3-dien-1-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-(2-methyloxan-4-yl)-2-oxoethyl]carbamate is COC(=O)NC(C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CC=C(C5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)C4)cc3)cc2)C1)C1CCOC(C)C1.

What is the InChIKey of methyl N-[2-[(2S)-2-[4-[4-[4-[4-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]cyclopenta-1,3-dien-1-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-(2-methyloxan-4-yl)-2-oxoethyl]carbamate?

The InChIKey is LSVONQBMYPDVGY-CQGNZLNHSA-N. The full InChI is InChI=1S/C46H57N5O7/c1-28(2)41(48-45(54)56-4)43(52)50-21-6-8-39(50)35-19-18-34(25-35)32-14-10-30(11-15-32)31-12-16-33(17-13-31)37-26-38(47-27-37)40-9-7-22-51(40)44(53)42(49-46(55)57-5)36-20-23-58-29(3)24-36/h10-19,27-29,36,39-42H,6-9,20-26H2,1-5H3,(H,48,54)(H,49,55)/t29?,36?,39?,40-,41-,42?/m0/s1.

What are the key properties of methyl N-[2-[(2S)-2-[4-[4-[4-[4-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]cyclopenta-1,3-dien-1-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-(2-methyloxan-4-yl)-2-oxoethyl]carbamate?

methyl N-[2-[(2S)-2-[4-[4-[4-[4-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]cyclopenta-1,3-dien-1-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-(2-methyloxan-4-yl)-2-oxoethyl]carbamate has a molecular weight of 791.99 g/mol, XLogP of 7.16, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[(2S)-2-[4-[4-[4-[4-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]cyclopenta-1,3-dien-1-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-(2-methyloxan-4-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 158446502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).