methyl 4-[2-[6-[2-[2-[(2S)-1-[2-(methoxycarbonylamino)ethyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butanoate

C33H39N7O4 — CID 149013489

About methyl 4-[2-[6-[2-[2-[(2S)-1-[2-(methoxycarbonylamino)ethyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butanoate

methyl 4-[2-[6-[2-[2-[(2S)-1-[2-(methoxycarbonylamino)ethyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butanoate (PubChem CID 149013489) has the molecular formula C33H39N7O4 and a molecular weight of 597.72 g/mol. Its IUPAC name is methyl 4-[2-[6-[2-[2-[(2S)-1-[2-(methoxycarbonylamino)ethyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butanoate.

Molecular Properties

• Compound Name: methyl 4-[2-[6-[2-[2-[(2S)-1-[2-(methoxycarbonylamino)ethyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butanoate
• PubChem CID: 149013489
• Molecular Formula: C33H39N7O4
• Molecular Weight: 597.72 g/mol
• Exact Mass: 597.31
• IUPAC Name: methyl 4-[2-[6-[2-[2-[(2S)-1-[2-(methoxycarbonylamino)ethyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butanoate
• SMILES: COC(=O)CCCN1CCCC1c1nc2ccc(C#Cc3ccc4nc([C@@H]5CCCN5CCNC(=O)OC)[nH]c4c3)cc2[nH]1
• InChI: InChI=1S/C33H39N7O4/c1-43-30(41)8-5-18-39-16-3-6-28(39)31-35-24-13-11-22(20-26(24)37-31)9-10-23-12-14-25-27(21-23)38-32(36-25)29-7-4-17-40(29)19-15-34-33(42)44-2/h11-14,20-21,28-29H,3-8,15-19H2,1-2H3,(H,34,42)(H,35,37)(H,36,38)/t28?,29-/m0/s1
• InChIKey: QCCCACQYVJSOHJ-XIJSCUBXSA-N
• XLogP: 4.42
• TPSA: 128.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.72
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	3
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 methyl 4-[2-[6-[2-[2-[(2S)-1-[2-(methoxycarbonylamino)ethyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butanoate?

The IUPAC name of methyl 4-[2-[6-[2-[2-[(2S)-1-[2-(methoxycarbonylamino)ethyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butanoate (CID 149013489) is methyl 4-[2-[6-[2-[2-[(2S)-1-[2-(methoxycarbonylamino)ethyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butanoate.

What is the SMILES notation for methyl 4-[2-[6-[2-[2-[(2S)-1-[2-(methoxycarbonylamino)ethyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butanoate?

The canonical SMILES for methyl 4-[2-[6-[2-[2-[(2S)-1-[2-(methoxycarbonylamino)ethyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butanoate is COC(=O)CCCN1CCCC1c1nc2ccc(C#Cc3ccc4nc([C@@H]5CCCN5CCNC(=O)OC)[nH]c4c3)cc2[nH]1.

What is the InChIKey of methyl 4-[2-[6-[2-[2-[(2S)-1-[2-(methoxycarbonylamino)ethyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butanoate?

The InChIKey is QCCCACQYVJSOHJ-XIJSCUBXSA-N. The full InChI is InChI=1S/C33H39N7O4/c1-43-30(41)8-5-18-39-16-3-6-28(39)31-35-24-13-11-22(20-26(24)37-31)9-10-23-12-14-25-27(21-23)38-32(36-25)29-7-4-17-40(29)19-15-34-33(42)44-2/h11-14,20-21,28-29H,3-8,15-19H2,1-2H3,(H,34,42)(H,35,37)(H,36,38)/t28?,29-/m0/s1.

What are the key properties of methyl 4-[2-[6-[2-[2-[(2S)-1-[2-(methoxycarbonylamino)ethyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butanoate?

methyl 4-[2-[6-[2-[2-[(2S)-1-[2-(methoxycarbonylamino)ethyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butanoate has a molecular weight of 597.72 g/mol, XLogP of 4.42, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-[6-[2-[2-[(2S)-1-[2-(methoxycarbonylamino)ethyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]butanoate is sourced from PubChem (CID 149013489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).