methyl N-[(2R)-1-[(2S)-2-[5-[4-[4-[4-[(2S,5S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6,10-dioxa-3,14,15-triazatricyclo[10.2.1.12,5]hexadeca-1(14),12-dien-13-yl]phenyl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C50H66N8O8 — CID 71555574

About methyl N-[(2R)-1-[(2S)-2-[5-[4-[4-[4-[(2S,5S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6,10-dioxa-3,14,15-triazatricyclo[10.2.1.12,5]hexadeca-1(14),12-dien-13-yl]phenyl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2R)-1-[(2S)-2-[5-[4-[4-[4-[(2S,5S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6,10-dioxa-3,14,15-triazatricyclo[10.2.1.12,5]hexadeca-1(14),12-dien-13-yl]phenyl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 71555574) has the molecular formula C50H66N8O8 and a molecular weight of 907.13 g/mol. Its IUPAC name is methyl N-[(2R)-1-[(2S)-2-[5-[4-[4-[4-[(2S,5S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6,10-dioxa-3,14,15-triazatricyclo[10.2.1.12,5]hexadeca-1(14),12-dien-13-yl]phenyl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2R)-1-[(2S)-2-[5-[4-[4-[4-[(2S,5S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6,10-dioxa-3,14,15-triazatricyclo[10.2.1.12,5]hexadeca-1(14),12-dien-13-yl]phenyl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 71555574
• Molecular Formula: C50H66N8O8
• Molecular Weight: 907.13 g/mol
• Exact Mass: 906.50
• IUPAC Name: methyl N-[(2R)-1-[(2S)-2-[5-[4-[4-[4-[(2S,5S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6,10-dioxa-3,14,15-triazatricyclo[10.2.1.12,5]hexadeca-1(14),12-dien-13-yl]phenyl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1C[C@@H]2C[C@H]1c1nc(-c3ccc(C4CCC(c5ccc(-c6cnc([C@@H]7CCCN7C(=O)[C@H](NC(=O)OC)C(C)C)[nH]6)cc5)CC4)cc3)c([nH]1)COCCCO2)C(C)C
• InChI: InChI=1S/C50H66N8O8/c1-29(2)42(55-49(61)63-5)47(59)57-22-7-9-40(57)45-51-26-38(52-45)35-18-14-33(15-19-35)31-10-12-32(13-11-31)34-16-20-36(21-17-34)44-39-28-65-23-8-24-66-37-25-41(46(53-39)54-44)58(27-37)48(60)43(30(3)4)56-50(62)64-6/h14-21,26,29-32,37,40-43H,7-13,22-25,27-28H2,1-6H3,(H,51,52)(H,53,54)(H,55,61)(H,56,62)/t31?,32?,37-,40-,41-,42+,43-/m0/s1
• InChIKey: GOQNWEJRMBJTSU-QPEBGCSZSA-N
• XLogP: 7.91
• TPSA: 193.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.13
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2R)-1-[(2S)-2-[5-[4-[4-[4-[(2S,5S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6,10-dioxa-3,14,15-triazatricyclo[10.2.1.12,5]hexadeca-1(14),12-dien-13-yl]phenyl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2R)-1-[(2S)-2-[5-[4-[4-[4-[(2S,5S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6,10-dioxa-3,14,15-triazatricyclo[10.2.1.12,5]hexadeca-1(14),12-dien-13-yl]phenyl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 71555574) is methyl N-[(2R)-1-[(2S)-2-[5-[4-[4-[4-[(2S,5S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6,10-dioxa-3,14,15-triazatricyclo[10.2.1.12,5]hexadeca-1(14),12-dien-13-yl]phenyl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2R)-1-[(2S)-2-[5-[4-[4-[4-[(2S,5S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6,10-dioxa-3,14,15-triazatricyclo[10.2.1.12,5]hexadeca-1(14),12-dien-13-yl]phenyl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2R)-1-[(2S)-2-[5-[4-[4-[4-[(2S,5S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6,10-dioxa-3,14,15-triazatricyclo[10.2.1.12,5]hexadeca-1(14),12-dien-13-yl]phenyl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1C[C@@H]2C[C@H]1c1nc(-c3ccc(C4CCC(c5ccc(-c6cnc([C@@H]7CCCN7C(=O)[C@H](NC(=O)OC)C(C)C)[nH]6)cc5)CC4)cc3)c([nH]1)COCCCO2)C(C)C.

What is the InChIKey of methyl N-[(2R)-1-[(2S)-2-[5-[4-[4-[4-[(2S,5S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6,10-dioxa-3,14,15-triazatricyclo[10.2.1.12,5]hexadeca-1(14),12-dien-13-yl]phenyl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is GOQNWEJRMBJTSU-QPEBGCSZSA-N. The full InChI is InChI=1S/C50H66N8O8/c1-29(2)42(55-49(61)63-5)47(59)57-22-7-9-40(57)45-51-26-38(52-45)35-18-14-33(15-19-35)31-10-12-32(13-11-31)34-16-20-36(21-17-34)44-39-28-65-23-8-24-66-37-25-41(46(53-39)54-44)58(27-37)48(60)43(30(3)4)56-50(62)64-6/h14-21,26,29-32,37,40-43H,7-13,22-25,27-28H2,1-6H3,(H,51,52)(H,53,54)(H,55,61)(H,56,62)/t31?,32?,37-,40-,41-,42+,43-/m0/s1.

What are the key properties of methyl N-[(2R)-1-[(2S)-2-[5-[4-[4-[4-[(2S,5S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6,10-dioxa-3,14,15-triazatricyclo[10.2.1.12,5]hexadeca-1(14),12-dien-13-yl]phenyl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2R)-1-[(2S)-2-[5-[4-[4-[4-[(2S,5S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6,10-dioxa-3,14,15-triazatricyclo[10.2.1.12,5]hexadeca-1(14),12-dien-13-yl]phenyl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 907.13 g/mol, XLogP of 7.91, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2R)-1-[(2S)-2-[5-[4-[4-[4-[(2S,5S)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-6,10-dioxa-3,14,15-triazatricyclo[10.2.1.12,5]hexadeca-1(14),12-dien-13-yl]phenyl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 71555574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).