methyl N-[(2S,3R)-3-methoxy-1-[(2S)-2-[4-[4-[4-[2-[(1S)-1-[[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]amino]ethyl]-3H-pyrrol-4-yl]phenyl]phenyl]cyclopenta-1,3-dien-1-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C41H51N5O8 — CID 158446500

About methyl N-[(2S,3R)-3-methoxy-1-[(2S)-2-[4-[4-[4-[2-[(1S)-1-[[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]amino]ethyl]-3H-pyrrol-4-yl]phenyl]phenyl]cyclopenta-1,3-dien-1-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

methyl N-[(2S,3R)-3-methoxy-1-[(2S)-2-[4-[4-[4-[2-[(1S)-1-[[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]amino]ethyl]-3H-pyrrol-4-yl]phenyl]phenyl]cyclopenta-1,3-dien-1-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 158446500) has the molecular formula C41H51N5O8 and a molecular weight of 741.89 g/mol. Its IUPAC name is methyl N-[(2S,3R)-3-methoxy-1-[(2S)-2-[4-[4-[4-[2-[(1S)-1-[[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]amino]ethyl]-3H-pyrrol-4-yl]phenyl]phenyl]cyclopenta-1,3-dien-1-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S,3R)-3-methoxy-1-[(2S)-2-[4-[4-[4-[2-[(1S)-1-[[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]amino]ethyl]-3H-pyrrol-4-yl]phenyl]phenyl]cyclopenta-1,3-dien-1-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 158446500
• Molecular Formula: C41H51N5O8
• Molecular Weight: 741.89 g/mol
• Exact Mass: 741.37
• IUPAC Name: methyl N-[(2S,3R)-3-methoxy-1-[(2S)-2-[4-[4-[4-[2-[(1S)-1-[[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]amino]ethyl]-3H-pyrrol-4-yl]phenyl]phenyl]cyclopenta-1,3-dien-1-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N[C@@H](C)C1=NC=C(c2ccc(-c3ccc(C4=CC=C([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)C4)cc3)cc2)C1)[C@@H](C)OC
• InChI: InChI=1S/C41H51N5O8/c1-24(43-38(47)36(25(2)51-4)44-40(49)53-6)34-22-33(23-42-34)30-16-12-28(13-17-30)27-10-14-29(15-11-27)31-18-19-32(21-31)35-9-8-20-46(35)39(48)37(26(3)52-5)45-41(50)54-7/h10-19,23-26,35-37H,8-9,20-22H2,1-7H3,(H,43,47)(H,44,49)(H,45,50)/t24-,25+,26+,35-,36-,37-/m0/s1
• InChIKey: XSKJQUPBNZDDSD-TWSMJKMWSA-N
• XLogP: 5.27
• TPSA: 156.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.89
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,3R)-3-methoxy-1-[(2S)-2-[4-[4-[4-[2-[(1S)-1-[[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]amino]ethyl]-3H-pyrrol-4-yl]phenyl]phenyl]cyclopenta-1,3-dien-1-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S,3R)-3-methoxy-1-[(2S)-2-[4-[4-[4-[2-[(1S)-1-[[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]amino]ethyl]-3H-pyrrol-4-yl]phenyl]phenyl]cyclopenta-1,3-dien-1-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 158446500) is methyl N-[(2S,3R)-3-methoxy-1-[(2S)-2-[4-[4-[4-[2-[(1S)-1-[[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]amino]ethyl]-3H-pyrrol-4-yl]phenyl]phenyl]cyclopenta-1,3-dien-1-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S,3R)-3-methoxy-1-[(2S)-2-[4-[4-[4-[2-[(1S)-1-[[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]amino]ethyl]-3H-pyrrol-4-yl]phenyl]phenyl]cyclopenta-1,3-dien-1-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

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

What is the InChIKey of methyl N-[(2S,3R)-3-methoxy-1-[(2S)-2-[4-[4-[4-[2-[(1S)-1-[[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]amino]ethyl]-3H-pyrrol-4-yl]phenyl]phenyl]cyclopenta-1,3-dien-1-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The InChIKey is XSKJQUPBNZDDSD-TWSMJKMWSA-N. The full InChI is InChI=1S/C41H51N5O8/c1-24(43-38(47)36(25(2)51-4)44-40(49)53-6)34-22-33(23-42-34)30-16-12-28(13-17-30)27-10-14-29(15-11-27)31-18-19-32(21-31)35-9-8-20-46(35)39(48)37(26(3)52-5)45-41(50)54-7/h10-19,23-26,35-37H,8-9,20-22H2,1-7H3,(H,43,47)(H,44,49)(H,45,50)/t24-,25+,26+,35-,36-,37-/m0/s1.

What are the key properties of methyl N-[(2S,3R)-3-methoxy-1-[(2S)-2-[4-[4-[4-[2-[(1S)-1-[[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]amino]ethyl]-3H-pyrrol-4-yl]phenyl]phenyl]cyclopenta-1,3-dien-1-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

methyl N-[(2S,3R)-3-methoxy-1-[(2S)-2-[4-[4-[4-[2-[(1S)-1-[[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]amino]ethyl]-3H-pyrrol-4-yl]phenyl]phenyl]cyclopenta-1,3-dien-1-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 741.89 g/mol, XLogP of 5.27, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S,3R)-3-methoxy-1-[(2S)-2-[4-[4-[4-[2-[(1S)-1-[[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]amino]ethyl]-3H-pyrrol-4-yl]phenyl]phenyl]cyclopenta-1,3-dien-1-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 158446500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).