methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-chloro-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]-3-methyl-1-oxobutan-2-yl]carbamate

C43H52ClN5O6 — CID 140809136

About methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-chloro-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]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-chloro-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]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 140809136) has the molecular formula C43H52ClN5O6 and a molecular weight of 770.37 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-chloro-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]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-chloro-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]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 140809136
• Molecular Formula: C43H52ClN5O6
• Molecular Weight: 770.37 g/mol
• Exact Mass: 769.36
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-chloro-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]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCCC1C1=CC(Cl)=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)C4)cc3)cc2)C1)C(C)C
• InChI: InChI=1S/C43H52ClN5O6/c1-25(2)38(46-42(52)54-5)40(50)48-19-7-9-36(48)31-21-33(34(44)22-31)30-17-15-28(16-18-30)27-11-13-29(14-12-27)32-23-35(45-24-32)37-10-8-20-49(37)41(51)39(26(3)4)47-43(53)55-6/h11-18,22,24-26,36-39H,7-10,19-21,23H2,1-6H3,(H,46,52)(H,47,53)/t36?,37-,38-,39-/m0/s1
• InChIKey: KPMJIUWPRHULPX-CZOQLUTRSA-N
• XLogP: 7.56
• TPSA: 129.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.37
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-chloro-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]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-chloro-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]-3-methyl-1-oxobutan-2-yl]carbamate (CID 140809136) is methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-chloro-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]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-chloro-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]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-chloro-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]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCCC1C1=CC(Cl)=C(c2ccc(-c3ccc(C4=CN=C([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)C4)cc3)cc2)C1)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-chloro-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]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is KPMJIUWPRHULPX-CZOQLUTRSA-N. The full InChI is InChI=1S/C43H52ClN5O6/c1-25(2)38(46-42(52)54-5)40(50)48-19-7-9-36(48)31-21-33(34(44)22-31)30-17-15-28(16-18-30)27-11-13-29(14-12-27)32-23-35(45-24-32)37-10-8-20-49(37)41(51)39(26(3)4)47-43(53)55-6/h11-18,22,24-26,36-39H,7-10,19-21,23H2,1-6H3,(H,46,52)(H,47,53)/t36?,37-,38-,39-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-chloro-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]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-chloro-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]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 770.37 g/mol, XLogP of 7.56, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[4-[4-[4-[2-chloro-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]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 140809136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).