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

C37H54N12O7 — CID 56836137

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

methyl N-[(4S,7S)-4-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperazin-1-yl]pyrimidin-5-yl]-1H-imidazol-2-yl]-6-oxo-1-oxa-5-azacyclododec-7-yl]carbamate (PubChem CID 56836137) has the molecular formula C37H54N12O7 and a molecular weight of 778.92 g/mol. Its IUPAC name is methyl N-[(4S,7S)-4-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperazin-1-yl]pyrimidin-5-yl]-1H-imidazol-2-yl]-6-oxo-1-oxa-5-azacyclododec-7-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(4S,7S)-4-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperazin-1-yl]pyrimidin-5-yl]-1H-imidazol-2-yl]-6-oxo-1-oxa-5-azacyclododec-7-yl]carbamate
• PubChem CID: 56836137
• Molecular Formula: C37H54N12O7
• Molecular Weight: 778.92 g/mol
• Exact Mass: 778.42
• IUPAC Name: methyl N-[(4S,7S)-4-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperazin-1-yl]pyrimidin-5-yl]-1H-imidazol-2-yl]-6-oxo-1-oxa-5-azacyclododec-7-yl]carbamate
• SMILES: COC(=O)N[C@H]1CCCCCOCC[C@@H](c2ncc(-c3cnc(N4CCN(c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)CC4)nc3)[nH]2)NC1=O
• InChI: InChI=1S/C37H54N12O7/c1-23(2)30(46-37(53)55-4)34(51)49-12-8-10-28(49)32-39-22-29(45-32)47-13-15-48(16-14-47)35-40-19-24(20-41-35)27-21-38-31(42-27)25-11-18-56-17-7-5-6-9-26(33(50)43-25)44-36(52)54-3/h19-23,25-26,28,30H,5-18H2,1-4H3,(H,38,42)(H,39,45)(H,43,50)(H,44,52)(H,46,53)/t25-,26-,28-,30-/m0/s1
• InChIKey: ZXYNEKVCWNFDQP-UMSAYILPSA-N
• XLogP: 2.82
• TPSA: 224.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.92
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of methyl N-[(4S,7S)-4-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperazin-1-yl]pyrimidin-5-yl]-1H-imidazol-2-yl]-6-oxo-1-oxa-5-azacyclododec-7-yl]carbamate (CID 56836137) is methyl N-[(4S,7S)-4-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperazin-1-yl]pyrimidin-5-yl]-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-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperazin-1-yl]pyrimidin-5-yl]-1H-imidazol-2-yl]-6-oxo-1-oxa-5-azacyclododec-7-yl]carbamate?

The canonical SMILES for methyl N-[(4S,7S)-4-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperazin-1-yl]pyrimidin-5-yl]-1H-imidazol-2-yl]-6-oxo-1-oxa-5-azacyclododec-7-yl]carbamate is COC(=O)N[C@H]1CCCCCOCC[C@@H](c2ncc(-c3cnc(N4CCN(c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)CC4)nc3)[nH]2)NC1=O.

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

The InChIKey is ZXYNEKVCWNFDQP-UMSAYILPSA-N. The full InChI is InChI=1S/C37H54N12O7/c1-23(2)30(46-37(53)55-4)34(51)49-12-8-10-28(49)32-39-22-29(45-32)47-13-15-48(16-14-47)35-40-19-24(20-41-35)27-21-38-31(42-27)25-11-18-56-17-7-5-6-9-26(33(50)43-25)44-36(52)54-3/h19-23,25-26,28,30H,5-18H2,1-4H3,(H,38,42)(H,39,45)(H,43,50)(H,44,52)(H,46,53)/t25-,26-,28-,30-/m0/s1.

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

methyl N-[(4S,7S)-4-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperazin-1-yl]pyrimidin-5-yl]-1H-imidazol-2-yl]-6-oxo-1-oxa-5-azacyclododec-7-yl]carbamate has a molecular weight of 778.92 g/mol, XLogP of 2.82, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(4S,7S)-4-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperazin-1-yl]pyrimidin-5-yl]-1H-imidazol-2-yl]-6-oxo-1-oxa-5-azacyclododec-7-yl]carbamate is sourced from PubChem (CID 56836137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).