methyl N-[(2S,3S)-1-[(2S,5R)-2-[5-chloro-4-[13-[5-chloro-2-[(2S,5R)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate

C46H56Cl2N8O8 — CID 166136856

About methyl N-[(2S,3S)-1-[(2S,5R)-2-[5-chloro-4-[13-[5-chloro-2-[(2S,5R)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate

methyl N-[(2S,3S)-1-[(2S,5R)-2-[5-chloro-4-[13-[5-chloro-2-[(2S,5R)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 166136856) has the molecular formula C46H56Cl2N8O8 and a molecular weight of 919.91 g/mol. Its IUPAC name is methyl N-[(2S,3S)-1-[(2S,5R)-2-[5-chloro-4-[13-[5-chloro-2-[(2S,5R)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S,3S)-1-[(2S,5R)-2-[5-chloro-4-[13-[5-chloro-2-[(2S,5R)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 166136856
• Molecular Formula: C46H56Cl2N8O8
• Molecular Weight: 919.91 g/mol
• Exact Mass: 918.36
• IUPAC Name: methyl N-[(2S,3S)-1-[(2S,5R)-2-[5-chloro-4-[13-[5-chloro-2-[(2S,5R)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CC[C@H](C)[C@H](NC(=O)OC)C(=O)N1[C@H](C)CC[C@H]1c1nc(-c2cc3c4c(c2)OCc2cc(-c5nc([C@@H]6CC[C@@H](C)N6C(=O)[C@@H](NC(=O)OC)[C@@H](C)CC)[nH]c5Cl)cc(c2-4)OC3)c(Cl)[nH]1
• InChI: InChI=1S/C46H56Cl2N8O8/c1-9-21(3)35(51-45(59)61-7)43(57)55-23(5)11-13-29(55)41-49-37(39(47)53-41)25-15-27-19-64-32-18-26(16-28-20-63-31(17-25)33(27)34(28)32)38-40(48)54-42(50-38)30-14-12-24(6)56(30)44(58)36(22(4)10-2)52-46(60)62-8/h15-18,21-24,29-30,35-36H,9-14,19-20H2,1-8H3,(H,49,53)(H,50,54)(H,51,59)(H,52,60)/t21-,22-,23+,24+,29-,30-,35-,36-/m0/s1
• InChIKey: GYMMBDXFZDJLEB-BDICBBBKSA-N
• XLogP: 8.87
• TPSA: 193.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	919.91
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,3S)-1-[(2S,5R)-2-[5-chloro-4-[13-[5-chloro-2-[(2S,5R)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S,3S)-1-[(2S,5R)-2-[5-chloro-4-[13-[5-chloro-2-[(2S,5R)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate (CID 166136856) is methyl N-[(2S,3S)-1-[(2S,5R)-2-[5-chloro-4-[13-[5-chloro-2-[(2S,5R)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S,3S)-1-[(2S,5R)-2-[5-chloro-4-[13-[5-chloro-2-[(2S,5R)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S,3S)-1-[(2S,5R)-2-[5-chloro-4-[13-[5-chloro-2-[(2S,5R)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate is CC[C@H](C)[C@H](NC(=O)OC)C(=O)N1[C@H](C)CC[C@H]1c1nc(-c2cc3c4c(c2)OCc2cc(-c5nc([C@@H]6CC[C@@H](C)N6C(=O)[C@@H](NC(=O)OC)[C@@H](C)CC)[nH]c5Cl)cc(c2-4)OC3)c(Cl)[nH]1.

What is the InChIKey of methyl N-[(2S,3S)-1-[(2S,5R)-2-[5-chloro-4-[13-[5-chloro-2-[(2S,5R)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is GYMMBDXFZDJLEB-BDICBBBKSA-N. The full InChI is InChI=1S/C46H56Cl2N8O8/c1-9-21(3)35(51-45(59)61-7)43(57)55-23(5)11-13-29(55)41-49-37(39(47)53-41)25-15-27-19-64-32-18-26(16-28-20-63-31(17-25)33(27)34(28)32)38-40(48)54-42(50-38)30-14-12-24(6)56(30)44(58)36(22(4)10-2)52-46(60)62-8/h15-18,21-24,29-30,35-36H,9-14,19-20H2,1-8H3,(H,49,53)(H,50,54)(H,51,59)(H,52,60)/t21-,22-,23+,24+,29-,30-,35-,36-/m0/s1.

What are the key properties of methyl N-[(2S,3S)-1-[(2S,5R)-2-[5-chloro-4-[13-[5-chloro-2-[(2S,5R)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

methyl N-[(2S,3S)-1-[(2S,5R)-2-[5-chloro-4-[13-[5-chloro-2-[(2S,5R)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 919.91 g/mol, XLogP of 8.87, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S,3S)-1-[(2S,5R)-2-[5-chloro-4-[13-[5-chloro-2-[(2S,5R)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-5-methylpyrrolidin-2-yl]-1H-imidazol-4-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl]-1H-imidazol-2-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 166136856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).