(3S)-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]-4-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]piperazine-1-carboxylic acid

C45H53N7O8 — CID 158533486

About (3S)-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]-4-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]piperazine-1-carboxylic acid

(3S)-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]-4-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]piperazine-1-carboxylic acid (PubChem CID 158533486) has the molecular formula C45H53N7O8 and a molecular weight of 819.96 g/mol. Its IUPAC name is (3S)-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]-4-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-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]-4-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]piperazine-1-carboxylic acid
• PubChem CID: 158533486
• Molecular Formula: C45H53N7O8
• Molecular Weight: 819.96 g/mol
• Exact Mass: 819.40
• IUPAC Name: (3S)-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]-4-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]piperazine-1-carboxylic acid
• SMILES: COC(=O)C[C@H](C(=O)N1CCN(C(=O)O)C[C@H]1c1ncc(-c2ccc(C#Cc3ccc(-c4ccc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C
• InChI: InChI=1S/C45H53N7O8/c1-27(2)33(24-39(53)59-5)42(54)52-23-22-50(45(57)58)26-38(52)41-46-25-36(48-41)32-17-13-30(14-18-32)10-9-29-11-15-31(16-12-29)34-19-20-35(47-34)37-8-7-21-51(37)43(55)40(28(3)4)49-44(56)60-6/h11-20,25,27-28,33,37-38,40,47H,7-8,21-24,26H2,1-6H3,(H,46,48)(H,49,56)(H,57,58)/t33-,37-,38-,40-/m0/s1
• InChIKey: HNQURHPNTVXHCT-CYJODSQOSA-N
• XLogP: 6.21
• TPSA: 190.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.96
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	4
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)-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]-4-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]piperazine-1-carboxylic acid?

The IUPAC name of (3S)-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]-4-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]piperazine-1-carboxylic acid (CID 158533486) is (3S)-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]-4-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]piperazine-1-carboxylic acid.

What is the SMILES notation for (3S)-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]-4-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]piperazine-1-carboxylic acid?

The canonical SMILES for (3S)-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]-4-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]piperazine-1-carboxylic acid is COC(=O)C[C@H](C(=O)N1CCN(C(=O)O)C[C@H]1c1ncc(-c2ccc(C#Cc3ccc(-c4ccc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C.

What is the InChIKey of (3S)-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]-4-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]piperazine-1-carboxylic acid?

The InChIKey is HNQURHPNTVXHCT-CYJODSQOSA-N. The full InChI is InChI=1S/C45H53N7O8/c1-27(2)33(24-39(53)59-5)42(54)52-23-22-50(45(57)58)26-38(52)41-46-25-36(48-41)32-17-13-30(14-18-32)10-9-29-11-15-31(16-12-29)34-19-20-35(47-34)37-8-7-21-51(37)43(55)40(28(3)4)49-44(56)60-6/h11-20,25,27-28,33,37-38,40,47H,7-8,21-24,26H2,1-6H3,(H,46,48)(H,49,56)(H,57,58)/t33-,37-,38-,40-/m0/s1.

What are the key properties of (3S)-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]-4-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]piperazine-1-carboxylic acid?

(3S)-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]-4-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]piperazine-1-carboxylic acid has a molecular weight of 819.96 g/mol, XLogP of 6.21, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-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]-4-[(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 158533486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).