2-[[2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]cyclopentene-1-carbonyl]-propan-2-ylamino]acetic acid

C42H49N5O6 — CID 140809184

About 2-[[2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]cyclopentene-1-carbonyl]-propan-2-ylamino]acetic acid

2-[[2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]cyclopentene-1-carbonyl]-propan-2-ylamino]acetic acid (PubChem CID 140809184) has the molecular formula C42H49N5O6 and a molecular weight of 719.88 g/mol. Its IUPAC name is 2-[[2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]cyclopentene-1-carbonyl]-propan-2-ylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]cyclopentene-1-carbonyl]-propan-2-ylamino]acetic acid
• PubChem CID: 140809184
• Molecular Formula: C42H49N5O6
• Molecular Weight: 719.88 g/mol
• Exact Mass: 719.37
• IUPAC Name: 2-[[2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]cyclopentene-1-carbonyl]-propan-2-ylamino]acetic acid
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C(C5=C(C(=O)N(CC(=O)O)C(C)C)CCC5)C4)cc3)cc2)C1)C(C)C
• InChI: InChI=1S/C42H49N5O6/c1-25(2)39(45-42(52)53-5)41(51)46-19-7-10-37(46)36-21-32(23-44-36)30-17-13-28(14-18-30)27-11-15-29(16-12-27)31-20-35(43-22-31)33-8-6-9-34(33)40(50)47(26(3)4)24-38(48)49/h11-18,22-23,25-26,37,39H,6-10,19-21,24H2,1-5H3,(H,45,52)(H,48,49)/t37-,39-/m0/s1
• InChIKey: YQRFXNZBIUTLQG-QARUCVQPSA-N
• XLogP: 6.90
• TPSA: 140.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.88
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]cyclopentene-1-carbonyl]-propan-2-ylamino]acetic acid?

The IUPAC name of 2-[[2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]cyclopentene-1-carbonyl]-propan-2-ylamino]acetic acid (CID 140809184) is 2-[[2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]cyclopentene-1-carbonyl]-propan-2-ylamino]acetic acid.

What is the SMILES notation for 2-[[2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]cyclopentene-1-carbonyl]-propan-2-ylamino]acetic acid?

The canonical SMILES for 2-[[2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]cyclopentene-1-carbonyl]-propan-2-ylamino]acetic acid is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C(C5=C(C(=O)N(CC(=O)O)C(C)C)CCC5)C4)cc3)cc2)C1)C(C)C.

What is the InChIKey of 2-[[2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]cyclopentene-1-carbonyl]-propan-2-ylamino]acetic acid?

The InChIKey is YQRFXNZBIUTLQG-QARUCVQPSA-N. The full InChI is InChI=1S/C42H49N5O6/c1-25(2)39(45-42(52)53-5)41(51)46-19-7-10-37(46)36-21-32(23-44-36)30-17-13-28(14-18-30)27-11-15-29(16-12-27)31-20-35(43-22-31)33-8-6-9-34(33)40(50)47(26(3)4)24-38(48)49/h11-18,22-23,25-26,37,39H,6-10,19-21,24H2,1-5H3,(H,45,52)(H,48,49)/t37-,39-/m0/s1.

What are the key properties of 2-[[2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]cyclopentene-1-carbonyl]-propan-2-ylamino]acetic acid?

2-[[2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]cyclopentene-1-carbonyl]-propan-2-ylamino]acetic acid has a molecular weight of 719.88 g/mol, XLogP of 6.90, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]cyclopentene-1-carbonyl]-propan-2-ylamino]acetic acid is sourced from PubChem (CID 140809184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).