(2S,3S)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]bicyclo[2.2.1]heptane-2-carboxylic acid

C39H44N4O5 — CID 140809138

About (2S,3S)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]bicyclo[2.2.1]heptane-2-carboxylic acid

(2S,3S)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 140809138) has the molecular formula C39H44N4O5 and a molecular weight of 648.80 g/mol. Its IUPAC name is (2S,3S)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]bicyclo[2.2.1]heptane-2-carboxylic acid
• PubChem CID: 140809138
• Molecular Formula: C39H44N4O5
• Molecular Weight: 648.80 g/mol
• Exact Mass: 648.33
• IUPAC Name: (2S,3S)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]bicyclo[2.2.1]heptane-2-carboxylic acid
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@H]5C6CCC(C6)[C@@H]5C(=O)O)C4)cc3)cc2)C1)C(C)C
• InChI: InChI=1S/C39H44N4O5/c1-22(2)36(42-39(47)48-3)37(44)43-16-4-5-33(43)31-18-29(20-40-31)25-10-6-23(7-11-25)24-8-12-26(13-9-24)30-19-32(41-21-30)34-27-14-15-28(17-27)35(34)38(45)46/h6-13,20-22,27-28,33-36H,4-5,14-19H2,1-3H3,(H,42,47)(H,45,46)/t27?,28?,33-,34+,35-,36-/m0/s1
• InChIKey: FACRMJDOHAKRKT-QIYWDMLWSA-N
• XLogP: 6.84
• TPSA: 120.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.80
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]bicyclo[2.2.1]heptane-2-carboxylic acid?

The IUPAC name of (2S,3S)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 140809138) is (2S,3S)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]bicyclo[2.2.1]heptane-2-carboxylic acid.

What is the SMILES notation for (2S,3S)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]bicyclo[2.2.1]heptane-2-carboxylic acid?

The canonical SMILES for (2S,3S)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]bicyclo[2.2.1]heptane-2-carboxylic acid is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@H]5C6CCC(C6)[C@@H]5C(=O)O)C4)cc3)cc2)C1)C(C)C.

What is the InChIKey of (2S,3S)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]bicyclo[2.2.1]heptane-2-carboxylic acid?

The InChIKey is FACRMJDOHAKRKT-QIYWDMLWSA-N. The full InChI is InChI=1S/C39H44N4O5/c1-22(2)36(42-39(47)48-3)37(44)43-16-4-5-33(43)31-18-29(20-40-31)25-10-6-23(7-11-25)24-8-12-26(13-9-24)30-19-32(41-21-30)34-27-14-15-28(17-27)35(34)38(45)46/h6-13,20-22,27-28,33-36H,4-5,14-19H2,1-3H3,(H,42,47)(H,45,46)/t27?,28?,33-,34+,35-,36-/m0/s1.

What are the key properties of (2S,3S)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]bicyclo[2.2.1]heptane-2-carboxylic acid?

(2S,3S)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 648.80 g/mol, XLogP of 6.84, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-3-[4-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 140809138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).