methyl N-[(4S,7S)-4-[5-[6-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3-pyridinyl]-1H-imidazol-2-yl]-6-oxo-1-oxa-5-azacyclododec-7-yl]carbamate

C40H49N9O7 — CID 56836139

About methyl N-[(4S,7S)-4-[5-[6-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3-pyridinyl]-1H-imidazol-2-yl]-6-oxo-1-oxa-5-azacyclododec-7-yl]carbamate

methyl N-[(4S,7S)-4-[5-[6-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3-pyridinyl]-1H-imidazol-2-yl]-6-oxo-1-oxa-5-azacyclododec-7-yl]carbamate (PubChem CID 56836139) has the molecular formula C40H49N9O7 and a molecular weight of 767.89 g/mol. Its IUPAC name is methyl N-[(4S,7S)-4-[5-[6-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3-pyridinyl]-1H-imidazol-2-yl]-6-oxo-1-oxa-5-azacyclododec-7-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(4S,7S)-4-[5-[6-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3-pyridinyl]-1H-imidazol-2-yl]-6-oxo-1-oxa-5-azacyclododec-7-yl]carbamate
• PubChem CID: 56836139
• Molecular Formula: C40H49N9O7
• Molecular Weight: 767.89 g/mol
• Exact Mass: 767.38
• IUPAC Name: methyl N-[(4S,7S)-4-[5-[6-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3-pyridinyl]-1H-imidazol-2-yl]-6-oxo-1-oxa-5-azacyclododec-7-yl]carbamate
• SMILES: COC(=O)N[C@H]1CCCCCOCC[C@@H](c2ncc(-c3ccc(C#Cc4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)nc3)[nH]2)NC1=O
• InChI: InChI=1S/C40H49N9O7/c1-24(2)34(48-40(53)55-4)38(51)49-18-8-10-33(49)36-43-28-16-12-25(21-31(28)44-36)11-14-27-15-13-26(22-41-27)32-23-42-35(45-32)29-17-20-56-19-7-5-6-9-30(37(50)46-29)47-39(52)54-3/h12-13,15-16,21-24,29-30,33-34H,5-10,17-20H2,1-4H3,(H,42,45)(H,43,44)(H,46,50)(H,47,52)(H,48,53)/t29-,30-,33-,34-/m0/s1
• InChIKey: LVXPLQBXWGPEIE-ANFUHZJESA-N
• XLogP: 4.65
• TPSA: 205.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	767.89
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(4S,7S)-4-[5-[6-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3-pyridinyl]-1H-imidazol-2-yl]-6-oxo-1-oxa-5-azacyclododec-7-yl]carbamate?

The IUPAC name of methyl N-[(4S,7S)-4-[5-[6-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3-pyridinyl]-1H-imidazol-2-yl]-6-oxo-1-oxa-5-azacyclododec-7-yl]carbamate (CID 56836139) is methyl N-[(4S,7S)-4-[5-[6-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3-pyridinyl]-1H-imidazol-2-yl]-6-oxo-1-oxa-5-azacyclododec-7-yl]carbamate.

What is the SMILES notation for methyl N-[(4S,7S)-4-[5-[6-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3-pyridinyl]-1H-imidazol-2-yl]-6-oxo-1-oxa-5-azacyclododec-7-yl]carbamate?

The canonical SMILES for methyl N-[(4S,7S)-4-[5-[6-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3-pyridinyl]-1H-imidazol-2-yl]-6-oxo-1-oxa-5-azacyclododec-7-yl]carbamate is COC(=O)N[C@H]1CCCCCOCC[C@@H](c2ncc(-c3ccc(C#Cc4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)nc3)[nH]2)NC1=O.

What is the InChIKey of methyl N-[(4S,7S)-4-[5-[6-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3-pyridinyl]-1H-imidazol-2-yl]-6-oxo-1-oxa-5-azacyclododec-7-yl]carbamate?

The InChIKey is LVXPLQBXWGPEIE-ANFUHZJESA-N. The full InChI is InChI=1S/C40H49N9O7/c1-24(2)34(48-40(53)55-4)38(51)49-18-8-10-33(49)36-43-28-16-12-25(21-31(28)44-36)11-14-27-15-13-26(22-41-27)32-23-42-35(45-32)29-17-20-56-19-7-5-6-9-30(37(50)46-29)47-39(52)54-3/h12-13,15-16,21-24,29-30,33-34H,5-10,17-20H2,1-4H3,(H,42,45)(H,43,44)(H,46,50)(H,47,52)(H,48,53)/t29-,30-,33-,34-/m0/s1.

What are the key properties of methyl N-[(4S,7S)-4-[5-[6-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3-pyridinyl]-1H-imidazol-2-yl]-6-oxo-1-oxa-5-azacyclododec-7-yl]carbamate?

methyl N-[(4S,7S)-4-[5-[6-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3-pyridinyl]-1H-imidazol-2-yl]-6-oxo-1-oxa-5-azacyclododec-7-yl]carbamate has a molecular weight of 767.89 g/mol, XLogP of 4.65, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(4S,7S)-4-[5-[6-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-3-pyridinyl]-1H-imidazol-2-yl]-6-oxo-1-oxa-5-azacyclododec-7-yl]carbamate is sourced from PubChem (CID 56836139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).