(3S)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[5-[4-[2-[4-[5-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-pyrrol-2-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]piperazine-1-carboxylic acid

C44H52N8O8 — CID 90376814

About (3S)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[5-[4-[2-[4-[5-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-pyrrol-2-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]piperazine-1-carboxylic acid

(3S)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[5-[4-[2-[4-[5-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-pyrrol-2-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]piperazine-1-carboxylic acid (PubChem CID 90376814) has the molecular formula C44H52N8O8 and a molecular weight of 820.95 g/mol. Its IUPAC name is (3S)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[5-[4-[2-[4-[5-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-pyrrol-2-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[5-[4-[2-[4-[5-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-pyrrol-2-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]piperazine-1-carboxylic acid
• PubChem CID: 90376814
• Molecular Formula: C44H52N8O8
• Molecular Weight: 820.95 g/mol
• Exact Mass: 820.39
• IUPAC Name: (3S)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[5-[4-[2-[4-[5-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-pyrrol-2-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]piperazine-1-carboxylic acid
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ccc(-c2ccc(C#Cc3ccc(-c4cnc([C@@H]5CN(C(=O)O)CCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C44H52N8O8/c1-26(2)37(48-42(55)59-5)40(53)51-21-7-8-35(51)33-20-19-32(46-33)30-15-11-28(12-16-30)9-10-29-13-17-31(18-14-29)34-24-45-39(47-34)36-25-50(44(57)58)22-23-52(36)41(54)38(27(3)4)49-43(56)60-6/h11-20,24,26-27,35-38,46H,7-8,21-23,25H2,1-6H3,(H,45,47)(H,48,55)(H,49,56)(H,57,58)/t35-,36-,37-,38-/m0/s1
• InChIKey: WFFZLEWKJANHJO-ZQWQDMLBSA-N
• XLogP: 5.76
• TPSA: 202.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.95
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[5-[4-[2-[4-[5-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-pyrrol-2-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]piperazine-1-carboxylic acid?

The IUPAC name of (3S)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[5-[4-[2-[4-[5-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-pyrrol-2-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]piperazine-1-carboxylic acid (CID 90376814) is (3S)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[5-[4-[2-[4-[5-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-pyrrol-2-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]piperazine-1-carboxylic acid.

What is the SMILES notation for (3S)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[5-[4-[2-[4-[5-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-pyrrol-2-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]piperazine-1-carboxylic acid?

The canonical SMILES for (3S)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[5-[4-[2-[4-[5-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-pyrrol-2-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]piperazine-1-carboxylic acid is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ccc(-c2ccc(C#Cc3ccc(-c4cnc([C@@H]5CN(C(=O)O)CCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C.

What is the InChIKey of (3S)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[5-[4-[2-[4-[5-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-pyrrol-2-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]piperazine-1-carboxylic acid?

The InChIKey is WFFZLEWKJANHJO-ZQWQDMLBSA-N. The full InChI is InChI=1S/C44H52N8O8/c1-26(2)37(48-42(55)59-5)40(53)51-21-7-8-35(51)33-20-19-32(46-33)30-15-11-28(12-16-30)9-10-29-13-17-31(18-14-29)34-24-45-39(47-34)36-25-50(44(57)58)22-23-52(36)41(54)38(27(3)4)49-43(56)60-6/h11-20,24,26-27,35-38,46H,7-8,21-23,25H2,1-6H3,(H,45,47)(H,48,55)(H,49,56)(H,57,58)/t35-,36-,37-,38-/m0/s1.

What are the key properties of (3S)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[5-[4-[2-[4-[5-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-pyrrol-2-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]piperazine-1-carboxylic acid?

(3S)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[5-[4-[2-[4-[5-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-pyrrol-2-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]piperazine-1-carboxylic acid has a molecular weight of 820.95 g/mol, XLogP of 5.76, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[5-[4-[2-[4-[5-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-pyrrol-2-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 90376814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).