methyl N-[(2S)-1-[(2S)-2-[5-[4-[(1E)-1-[(2Z,4R,7R,8E,10Z)-10-ethylidene-8-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,7-dimethylcyclododeca-2,8-dien-1-ylidene]ethyl]phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C60H80N8O6 — CID 89254957

About methyl N-[(2S)-1-[(2S)-2-[5-[4-[(1E)-1-[(2Z,4R,7R,8E,10Z)-10-ethylidene-8-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,7-dimethylcyclododeca-2,8-dien-1-ylidene]ethyl]phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[4-[(1E)-1-[(2Z,4R,7R,8E,10Z)-10-ethylidene-8-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,7-dimethylcyclododeca-2,8-dien-1-ylidene]ethyl]phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 89254957) has the molecular formula C60H80N8O6 and a molecular weight of 1009.35 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-[(1E)-1-[(2Z,4R,7R,8E,10Z)-10-ethylidene-8-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,7-dimethylcyclododeca-2,8-dien-1-ylidene]ethyl]phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[(1E)-1-[(2Z,4R,7R,8E,10Z)-10-ethylidene-8-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,7-dimethylcyclododeca-2,8-dien-1-ylidene]ethyl]phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 89254957
• Molecular Formula: C60H80N8O6
• Molecular Weight: 1009.35 g/mol
• Exact Mass: 1008.62
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[4-[(1E)-1-[(2Z,4R,7R,8E,10Z)-10-ethylidene-8-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,7-dimethylcyclododeca-2,8-dien-1-ylidene]ethyl]phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: C/C=C1\C=C(\c2ccc(-c3cnc([C@@H]4CCCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc2)[C@H](C)CC[C@@H](C)/C=C\C(=C(/C)c2ccc(-c3cnc([C@@H]4CCCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc2)CC1
• InChI: InChI=1S/C60H80N8O6/c1-11-42-21-23-43(41(8)44-24-28-46(29-25-44)49-35-61-55(63-49)51-16-12-14-32-67(51)57(69)53(37(2)3)65-59(71)73-9)22-19-39(6)18-20-40(7)48(34-42)45-26-30-47(31-27-45)50-36-62-56(64-50)52-17-13-15-33-68(52)58(70)54(38(4)5)66-60(72)74-10/h11,19,22,24-31,34-40,51-54H,12-18,20-21,23,32-33H2,1-10H3,(H,61,63)(H,62,64)(H,65,71)(H,66,72)/b22-19-,42-11-,43-41-,48-34+/t39-,40-,51+,52+,53+,54+/m1/s1
• InChIKey: KVHZTHWABHTYLO-VZXWJRBUSA-N
• XLogP: 12.54
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1009.35
LogP ≤ 5	12.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[(1E)-1-[(2Z,4R,7R,8E,10Z)-10-ethylidene-8-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,7-dimethylcyclododeca-2,8-dien-1-ylidene]ethyl]phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[(1E)-1-[(2Z,4R,7R,8E,10Z)-10-ethylidene-8-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,7-dimethylcyclododeca-2,8-dien-1-ylidene]ethyl]phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 89254957) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[(1E)-1-[(2Z,4R,7R,8E,10Z)-10-ethylidene-8-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,7-dimethylcyclododeca-2,8-dien-1-ylidene]ethyl]phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[4-[(1E)-1-[(2Z,4R,7R,8E,10Z)-10-ethylidene-8-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,7-dimethylcyclododeca-2,8-dien-1-ylidene]ethyl]phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[4-[(1E)-1-[(2Z,4R,7R,8E,10Z)-10-ethylidene-8-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,7-dimethylcyclododeca-2,8-dien-1-ylidene]ethyl]phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is C/C=C1\C=C(\c2ccc(-c3cnc([C@@H]4CCCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc2)[C@H](C)CC[C@@H](C)/C=C\C(=C(/C)c2ccc(-c3cnc([C@@H]4CCCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc2)CC1.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[4-[(1E)-1-[(2Z,4R,7R,8E,10Z)-10-ethylidene-8-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,7-dimethylcyclododeca-2,8-dien-1-ylidene]ethyl]phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is KVHZTHWABHTYLO-VZXWJRBUSA-N. The full InChI is InChI=1S/C60H80N8O6/c1-11-42-21-23-43(41(8)44-24-28-46(29-25-44)49-35-61-55(63-49)51-16-12-14-32-67(51)57(69)53(37(2)3)65-59(71)73-9)22-19-39(6)18-20-40(7)48(34-42)45-26-30-47(31-27-45)50-36-62-56(64-50)52-17-13-15-33-68(52)58(70)54(38(4)5)66-60(72)74-10/h11,19,22,24-31,34-40,51-54H,12-18,20-21,23,32-33H2,1-10H3,(H,61,63)(H,62,64)(H,65,71)(H,66,72)/b22-19-,42-11-,43-41-,48-34+/t39-,40-,51+,52+,53+,54+/m1/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[4-[(1E)-1-[(2Z,4R,7R,8E,10Z)-10-ethylidene-8-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,7-dimethylcyclododeca-2,8-dien-1-ylidene]ethyl]phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[5-[4-[(1E)-1-[(2Z,4R,7R,8E,10Z)-10-ethylidene-8-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,7-dimethylcyclododeca-2,8-dien-1-ylidene]ethyl]phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 1009.35 g/mol, XLogP of 12.54, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[4-[(1E)-1-[(2Z,4R,7R,8E,10Z)-10-ethylidene-8-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]-4,7-dimethylcyclododeca-2,8-dien-1-ylidene]ethyl]phenyl]-1H-imidazol-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 89254957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).