methyl N-[(2S,3S)-1-[(2S)-2-[5-chloro-4-[13-[5-chloro-2-[(2S)-1-[(2S,3S)-2-(1-methoxyethenylamino)-3-methylpentanoyl]pyrrolidin-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]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate

C45H54Cl2N8O7 — CID 67682799

About methyl N-[(2S,3S)-1-[(2S)-2-[5-chloro-4-[13-[5-chloro-2-[(2S)-1-[(2S,3S)-2-(1-methoxyethenylamino)-3-methylpentanoyl]pyrrolidin-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]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate

methyl N-[(2S,3S)-1-[(2S)-2-[5-chloro-4-[13-[5-chloro-2-[(2S)-1-[(2S,3S)-2-(1-methoxyethenylamino)-3-methylpentanoyl]pyrrolidin-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]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 67682799) has the molecular formula C45H54Cl2N8O7 and a molecular weight of 889.88 g/mol. Its IUPAC name is methyl N-[(2S,3S)-1-[(2S)-2-[5-chloro-4-[13-[5-chloro-2-[(2S)-1-[(2S,3S)-2-(1-methoxyethenylamino)-3-methylpentanoyl]pyrrolidin-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]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S,3S)-1-[(2S)-2-[5-chloro-4-[13-[5-chloro-2-[(2S)-1-[(2S,3S)-2-(1-methoxyethenylamino)-3-methylpentanoyl]pyrrolidin-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]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 67682799
• Molecular Formula: C45H54Cl2N8O7
• Molecular Weight: 889.88 g/mol
• Exact Mass: 888.35
• IUPAC Name: methyl N-[(2S,3S)-1-[(2S)-2-[5-chloro-4-[13-[5-chloro-2-[(2S)-1-[(2S,3S)-2-(1-methoxyethenylamino)-3-methylpentanoyl]pyrrolidin-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]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
• SMILES: C=C(N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cc3c4c(c2)OCc2cc(-c5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)[C@@H](C)CC)[nH]c5Cl)cc(c2-4)OC3)c(Cl)[nH]1)[C@@H](C)CC)OC
• InChI: InChI=1S/C45H54Cl2N8O7/c1-8-22(3)35(48-24(5)59-6)43(56)54-14-10-12-29(54)41-49-37(39(46)52-41)25-16-27-20-62-32-19-26(17-28-21-61-31(18-25)33(27)34(28)32)38-40(47)53-42(50-38)30-13-11-15-55(30)44(57)36(23(4)9-2)51-45(58)60-7/h16-19,22-23,29-30,35-36,48H,5,8-15,20-21H2,1-4,6-7H3,(H,49,52)(H,50,53)(H,51,58)/t22-,23-,29-,30-,35-,36-/m0/s1
• InChIKey: SRJIFICGODZYJH-JRXHXBDWSA-N
• XLogP: 8.44
• TPSA: 176.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.88
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,3S)-1-[(2S)-2-[5-chloro-4-[13-[5-chloro-2-[(2S)-1-[(2S,3S)-2-(1-methoxyethenylamino)-3-methylpentanoyl]pyrrolidin-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]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S,3S)-1-[(2S)-2-[5-chloro-4-[13-[5-chloro-2-[(2S)-1-[(2S,3S)-2-(1-methoxyethenylamino)-3-methylpentanoyl]pyrrolidin-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]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate (CID 67682799) is methyl N-[(2S,3S)-1-[(2S)-2-[5-chloro-4-[13-[5-chloro-2-[(2S)-1-[(2S,3S)-2-(1-methoxyethenylamino)-3-methylpentanoyl]pyrrolidin-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]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S,3S)-1-[(2S)-2-[5-chloro-4-[13-[5-chloro-2-[(2S)-1-[(2S,3S)-2-(1-methoxyethenylamino)-3-methylpentanoyl]pyrrolidin-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]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S,3S)-1-[(2S)-2-[5-chloro-4-[13-[5-chloro-2-[(2S)-1-[(2S,3S)-2-(1-methoxyethenylamino)-3-methylpentanoyl]pyrrolidin-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]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate is C=C(N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2cc3c4c(c2)OCc2cc(-c5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)[C@@H](C)CC)[nH]c5Cl)cc(c2-4)OC3)c(Cl)[nH]1)[C@@H](C)CC)OC.

What is the InChIKey of methyl N-[(2S,3S)-1-[(2S)-2-[5-chloro-4-[13-[5-chloro-2-[(2S)-1-[(2S,3S)-2-(1-methoxyethenylamino)-3-methylpentanoyl]pyrrolidin-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]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is SRJIFICGODZYJH-JRXHXBDWSA-N. The full InChI is InChI=1S/C45H54Cl2N8O7/c1-8-22(3)35(48-24(5)59-6)43(56)54-14-10-12-29(54)41-49-37(39(46)52-41)25-16-27-20-62-32-19-26(17-28-21-61-31(18-25)33(27)34(28)32)38-40(47)53-42(50-38)30-13-11-15-55(30)44(57)36(23(4)9-2)51-45(58)60-7/h16-19,22-23,29-30,35-36,48H,5,8-15,20-21H2,1-4,6-7H3,(H,49,52)(H,50,53)(H,51,58)/t22-,23-,29-,30-,35-,36-/m0/s1.

What are the key properties of methyl N-[(2S,3S)-1-[(2S)-2-[5-chloro-4-[13-[5-chloro-2-[(2S)-1-[(2S,3S)-2-(1-methoxyethenylamino)-3-methylpentanoyl]pyrrolidin-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]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

methyl N-[(2S,3S)-1-[(2S)-2-[5-chloro-4-[13-[5-chloro-2-[(2S)-1-[(2S,3S)-2-(1-methoxyethenylamino)-3-methylpentanoyl]pyrrolidin-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]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 889.88 g/mol, XLogP of 8.44, 14 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)-2-[5-chloro-4-[13-[5-chloro-2-[(2S)-1-[(2S,3S)-2-(1-methoxyethenylamino)-3-methylpentanoyl]pyrrolidin-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]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 67682799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).