methyl N-[(4S,7S)-4-[5-[4-[4-[2-[(2S)-1-[2-(dimethylamino)-2-(4-nitrophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-6-oxo-1-oxa-5-azacyclododec-7-yl]carbamate

C44H51N9O7 — CID 56836631

About methyl N-[(4S,7S)-4-[5-[4-[4-[2-[(2S)-1-[2-(dimethylamino)-2-(4-nitrophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-6-oxo-1-oxa-5-azacyclododec-7-yl]carbamate

methyl N-[(4S,7S)-4-[5-[4-[4-[2-[(2S)-1-[2-(dimethylamino)-2-(4-nitrophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-6-oxo-1-oxa-5-azacyclododec-7-yl]carbamate (PubChem CID 56836631) has the molecular formula C44H51N9O7 and a molecular weight of 817.95 g/mol. Its IUPAC name is methyl N-[(4S,7S)-4-[5-[4-[4-[2-[(2S)-1-[2-(dimethylamino)-2-(4-nitrophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-6-oxo-1-oxa-5-azacyclododec-7-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(4S,7S)-4-[5-[4-[4-[2-[(2S)-1-[2-(dimethylamino)-2-(4-nitrophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-6-oxo-1-oxa-5-azacyclododec-7-yl]carbamate
• PubChem CID: 56836631
• Molecular Formula: C44H51N9O7
• Molecular Weight: 817.95 g/mol
• Exact Mass: 817.39
• IUPAC Name: methyl N-[(4S,7S)-4-[5-[4-[4-[2-[(2S)-1-[2-(dimethylamino)-2-(4-nitrophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-6-oxo-1-oxa-5-azacyclododec-7-yl]carbamate
• SMILES: COC(=O)N[C@H]1CCCCCOCC[C@@H](c2ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)C(c6ccc([N+](=O)[O-])cc6)N(C)C)[nH]5)cc4)cc3)[nH]2)NC1=O
• InChI: InChI=1S/C44H51N9O7/c1-51(2)39(32-18-20-33(21-19-32)53(57)58)43(55)52-23-7-9-38(52)41-46-27-37(48-41)31-16-12-29(13-17-31)28-10-14-30(15-11-28)36-26-45-40(47-36)34-22-25-60-24-6-4-5-8-35(42(54)49-34)50-44(56)59-3/h10-21,26-27,34-35,38-39H,4-9,22-25H2,1-3H3,(H,45,47)(H,46,48)(H,49,54)(H,50,56)/t34-,35-,38-,39?/m0/s1
• InChIKey: VXLWYRAIVGABHP-ZVLMNMORSA-N
• XLogP: 6.87
• TPSA: 200.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.95
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(4S,7S)-4-[5-[4-[4-[2-[(2S)-1-[2-(dimethylamino)-2-(4-nitrophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-6-oxo-1-oxa-5-azacyclododec-7-yl]carbamate?

The IUPAC name of methyl N-[(4S,7S)-4-[5-[4-[4-[2-[(2S)-1-[2-(dimethylamino)-2-(4-nitrophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-6-oxo-1-oxa-5-azacyclododec-7-yl]carbamate (CID 56836631) is methyl N-[(4S,7S)-4-[5-[4-[4-[2-[(2S)-1-[2-(dimethylamino)-2-(4-nitrophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-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-[4-[4-[2-[(2S)-1-[2-(dimethylamino)-2-(4-nitrophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-6-oxo-1-oxa-5-azacyclododec-7-yl]carbamate?

The canonical SMILES for methyl N-[(4S,7S)-4-[5-[4-[4-[2-[(2S)-1-[2-(dimethylamino)-2-(4-nitrophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-6-oxo-1-oxa-5-azacyclododec-7-yl]carbamate is COC(=O)N[C@H]1CCCCCOCC[C@@H](c2ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)C(c6ccc([N+](=O)[O-])cc6)N(C)C)[nH]5)cc4)cc3)[nH]2)NC1=O.

What is the InChIKey of methyl N-[(4S,7S)-4-[5-[4-[4-[2-[(2S)-1-[2-(dimethylamino)-2-(4-nitrophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-6-oxo-1-oxa-5-azacyclododec-7-yl]carbamate?

The InChIKey is VXLWYRAIVGABHP-ZVLMNMORSA-N. The full InChI is InChI=1S/C44H51N9O7/c1-51(2)39(32-18-20-33(21-19-32)53(57)58)43(55)52-23-7-9-38(52)41-46-27-37(48-41)31-16-12-29(13-17-31)28-10-14-30(15-11-28)36-26-45-40(47-36)34-22-25-60-24-6-4-5-8-35(42(54)49-34)50-44(56)59-3/h10-21,26-27,34-35,38-39H,4-9,22-25H2,1-3H3,(H,45,47)(H,46,48)(H,49,54)(H,50,56)/t34-,35-,38-,39?/m0/s1.

What are the key properties of methyl N-[(4S,7S)-4-[5-[4-[4-[2-[(2S)-1-[2-(dimethylamino)-2-(4-nitrophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-6-oxo-1-oxa-5-azacyclododec-7-yl]carbamate?

methyl N-[(4S,7S)-4-[5-[4-[4-[2-[(2S)-1-[2-(dimethylamino)-2-(4-nitrophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-6-oxo-1-oxa-5-azacyclododec-7-yl]carbamate has a molecular weight of 817.95 g/mol, XLogP of 6.87, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(4S,7S)-4-[5-[4-[4-[2-[(2S)-1-[2-(dimethylamino)-2-(4-nitrophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-6-oxo-1-oxa-5-azacyclododec-7-yl]carbamate is sourced from PubChem (CID 56836631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).