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

C44H55N5O6 — CID 158274355

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

methyl N-[(2S,3S)-1-[(2S)-2-[4-[4-[4-[4-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]cyclopenta-1,3-dien-1-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 158274355) has the molecular formula C44H55N5O6 and a molecular weight of 749.95 g/mol. Its IUPAC name is methyl N-[(2S,3S)-1-[(2S)-2-[4-[4-[4-[4-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]cyclopenta-1,3-dien-1-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S,3S)-1-[(2S)-2-[4-[4-[4-[4-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]cyclopenta-1,3-dien-1-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 158274355
• Molecular Formula: C44H55N5O6
• Molecular Weight: 749.95 g/mol
• Exact Mass: 749.42
• IUPAC Name: methyl N-[(2S,3S)-1-[(2S)-2-[4-[4-[4-[4-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]cyclopenta-1,3-dien-1-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CC[C@H](C)[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CC=C([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)C4)cc3)cc2)C1
• InChI: InChI=1S/C44H55N5O6/c1-7-28(4)40(47-44(53)55-6)42(51)49-23-9-11-38(49)36-25-35(26-45-36)32-18-14-30(15-19-32)29-12-16-31(17-13-29)33-20-21-34(24-33)37-10-8-22-48(37)41(50)39(27(2)3)46-43(52)54-5/h12-21,26-28,37-40H,7-11,22-25H2,1-6H3,(H,46,52)(H,47,53)/t28-,37-,38-,39-,40-/m0/s1
• InChIKey: GJKPVUCPMFBVLS-ZOVGLGJBSA-N
• XLogP: 7.39
• TPSA: 129.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.95
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl N-[(2S,3S)-1-[(2S)-2-[4-[4-[4-[4-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]cyclopenta-1,3-dien-1-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate (CID 158274355) is methyl N-[(2S,3S)-1-[(2S)-2-[4-[4-[4-[4-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]cyclopenta-1,3-dien-1-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(2S,3S)-1-[(2S)-2-[4-[4-[4-[4-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]cyclopenta-1,3-dien-1-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate is CC[C@H](C)[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CC=C([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)C4)cc3)cc2)C1.

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

The InChIKey is GJKPVUCPMFBVLS-ZOVGLGJBSA-N. The full InChI is InChI=1S/C44H55N5O6/c1-7-28(4)40(47-44(53)55-6)42(51)49-23-9-11-38(49)36-25-35(26-45-36)32-18-14-30(15-19-32)29-12-16-31(17-13-29)33-20-21-34(24-33)37-10-8-22-48(37)41(50)39(27(2)3)46-43(52)54-5/h12-21,26-28,37-40H,7-11,22-25H2,1-6H3,(H,46,52)(H,47,53)/t28-,37-,38-,39-,40-/m0/s1.

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

methyl N-[(2S,3S)-1-[(2S)-2-[4-[4-[4-[4-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]cyclopenta-1,3-dien-1-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 749.95 g/mol, XLogP of 7.39, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S,3S)-1-[(2S)-2-[4-[4-[4-[4-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]cyclopenta-1,3-dien-1-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 158274355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).