methyl (3S,4R)-4-methoxy-3-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(1S,3R)-3-(methoxycarbonylamino)cyclopentanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate

C43H52N6O7 — CID 58490446

About methyl (3S,4R)-4-methoxy-3-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(1S,3R)-3-(methoxycarbonylamino)cyclopentanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate

methyl (3S,4R)-4-methoxy-3-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(1S,3R)-3-(methoxycarbonylamino)cyclopentanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate (PubChem CID 58490446) has the molecular formula C43H52N6O7 and a molecular weight of 764.92 g/mol. Its IUPAC name is methyl (3S,4R)-4-methoxy-3-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(1S,3R)-3-(methoxycarbonylamino)cyclopentanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate.

Molecular Properties

• Compound Name: methyl (3S,4R)-4-methoxy-3-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(1S,3R)-3-(methoxycarbonylamino)cyclopentanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate
• PubChem CID: 58490446
• Molecular Formula: C43H52N6O7
• Molecular Weight: 764.92 g/mol
• Exact Mass: 764.39
• IUPAC Name: methyl (3S,4R)-4-methoxy-3-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(1S,3R)-3-(methoxycarbonylamino)cyclopentanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate
• SMILES: COC(=O)C[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H]5CC[C@@H](NC(=O)OC)C5)[nH]4)cc3)cc2)C1)[C@@H](C)OC
• InChI: InChI=1S/C43H52N6O7/c1-26(54-2)34(23-39(50)55-3)42(52)48-19-5-7-37(48)35-22-32(24-44-35)29-11-9-27(10-12-29)28-13-15-30(16-14-28)36-25-45-40(47-36)38-8-6-20-49(38)41(51)31-17-18-33(21-31)46-43(53)56-4/h9-16,24-26,31,33-34,37-38H,5-8,17-23H2,1-4H3,(H,45,47)(H,46,53)/t26-,31+,33-,34+,37+,38+/m1/s1
• InChIKey: KMBQUSQKRHAOED-OCVLEERVSA-N
• XLogP: 6.32
• TPSA: 155.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.92
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R)-4-methoxy-3-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(1S,3R)-3-(methoxycarbonylamino)cyclopentanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate?

The IUPAC name of methyl (3S,4R)-4-methoxy-3-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(1S,3R)-3-(methoxycarbonylamino)cyclopentanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate (CID 58490446) is methyl (3S,4R)-4-methoxy-3-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(1S,3R)-3-(methoxycarbonylamino)cyclopentanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate.

What is the SMILES notation for methyl (3S,4R)-4-methoxy-3-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(1S,3R)-3-(methoxycarbonylamino)cyclopentanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate?

The canonical SMILES for methyl (3S,4R)-4-methoxy-3-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(1S,3R)-3-(methoxycarbonylamino)cyclopentanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate is COC(=O)C[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H]5CC[C@@H](NC(=O)OC)C5)[nH]4)cc3)cc2)C1)[C@@H](C)OC.

What is the InChIKey of methyl (3S,4R)-4-methoxy-3-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(1S,3R)-3-(methoxycarbonylamino)cyclopentanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate?

The InChIKey is KMBQUSQKRHAOED-OCVLEERVSA-N. The full InChI is InChI=1S/C43H52N6O7/c1-26(54-2)34(23-39(50)55-3)42(52)48-19-5-7-37(48)35-22-32(24-44-35)29-11-9-27(10-12-29)28-13-15-30(16-14-28)36-25-45-40(47-36)38-8-6-20-49(38)41(51)31-17-18-33(21-31)46-43(53)56-4/h9-16,24-26,31,33-34,37-38H,5-8,17-23H2,1-4H3,(H,45,47)(H,46,53)/t26-,31+,33-,34+,37+,38+/m1/s1.

What are the key properties of methyl (3S,4R)-4-methoxy-3-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(1S,3R)-3-(methoxycarbonylamino)cyclopentanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate?

methyl (3S,4R)-4-methoxy-3-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(1S,3R)-3-(methoxycarbonylamino)cyclopentanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate has a molecular weight of 764.92 g/mol, XLogP of 6.32, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,4R)-4-methoxy-3-[(2S)-2-[4-[4-[4-[2-[(2S)-1-[(1S,3R)-3-(methoxycarbonylamino)cyclopentanecarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carbonyl]pentanoate is sourced from PubChem (CID 58490446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).