methyl N-[(2S)-1-[(2R,5S)-2-(cyclopentylmethoxymethyl)-5-[5-[13-[2-[(2S,5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-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-oxobutan-2-yl]carbamate

C51H66N8O10 — CID 146519428

About methyl N-[(2S)-1-[(2R,5S)-2-(cyclopentylmethoxymethyl)-5-[5-[13-[2-[(2S,5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-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-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2R,5S)-2-(cyclopentylmethoxymethyl)-5-[5-[13-[2-[(2S,5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-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-oxobutan-2-yl]carbamate (PubChem CID 146519428) has the molecular formula C51H66N8O10 and a molecular weight of 951.13 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2R,5S)-2-(cyclopentylmethoxymethyl)-5-[5-[13-[2-[(2S,5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-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-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2R,5S)-2-(cyclopentylmethoxymethyl)-5-[5-[13-[2-[(2S,5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-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-oxobutan-2-yl]carbamate
• PubChem CID: 146519428
• Molecular Formula: C51H66N8O10
• Molecular Weight: 951.13 g/mol
• Exact Mass: 950.49
• IUPAC Name: methyl N-[(2S)-1-[(2R,5S)-2-(cyclopentylmethoxymethyl)-5-[5-[13-[2-[(2S,5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-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-oxobutan-2-yl]carbamate
• SMILES: COC[C@H]1CC[C@@H](c2ncc(-c3cc4c5c(c3)OCc3cc(-c6cnc([C@@H]7CC[C@H](COCC8CCCC8)N7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]6)cc(c3-5)OC4)[nH]2)N1C(=O)[C@@H](NC(=O)OC)C(C)C
• InChI: InChI=1S/C51H66N8O10/c1-27(2)44(56-50(62)65-6)48(60)58-34(25-64-5)12-14-38(58)46-52-20-36(54-46)30-16-32-23-69-41-19-31(17-33-24-68-40(18-30)42(32)43(33)41)37-21-53-47(55-37)39-15-13-35(26-67-22-29-10-8-9-11-29)59(39)49(61)45(28(3)4)57-51(63)66-7/h16-21,27-29,34-35,38-39,44-45H,8-15,22-26H2,1-7H3,(H,52,54)(H,53,55)(H,56,62)(H,57,63)/t34-,35-,38+,39+,44+,45+/m1/s1
• InChIKey: IYZKRFFUDSDZPX-OGEXUZSCSA-N
• XLogP: 7.60
• TPSA: 211.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	951.13
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2R,5S)-2-(cyclopentylmethoxymethyl)-5-[5-[13-[2-[(2S,5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-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-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2R,5S)-2-(cyclopentylmethoxymethyl)-5-[5-[13-[2-[(2S,5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-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-oxobutan-2-yl]carbamate (CID 146519428) is methyl N-[(2S)-1-[(2R,5S)-2-(cyclopentylmethoxymethyl)-5-[5-[13-[2-[(2S,5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-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-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2R,5S)-2-(cyclopentylmethoxymethyl)-5-[5-[13-[2-[(2S,5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-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-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2R,5S)-2-(cyclopentylmethoxymethyl)-5-[5-[13-[2-[(2S,5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-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-oxobutan-2-yl]carbamate is COC[C@H]1CC[C@@H](c2ncc(-c3cc4c5c(c3)OCc3cc(-c6cnc([C@@H]7CC[C@H](COCC8CCCC8)N7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]6)cc(c3-5)OC4)[nH]2)N1C(=O)[C@@H](NC(=O)OC)C(C)C.

What is the InChIKey of methyl N-[(2S)-1-[(2R,5S)-2-(cyclopentylmethoxymethyl)-5-[5-[13-[2-[(2S,5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-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-oxobutan-2-yl]carbamate?

The InChIKey is IYZKRFFUDSDZPX-OGEXUZSCSA-N. The full InChI is InChI=1S/C51H66N8O10/c1-27(2)44(56-50(62)65-6)48(60)58-34(25-64-5)12-14-38(58)46-52-20-36(54-46)30-16-32-23-69-41-19-31(17-33-24-68-40(18-30)42(32)43(33)41)37-21-53-47(55-37)39-15-13-35(26-67-22-29-10-8-9-11-29)59(39)49(61)45(28(3)4)57-51(63)66-7/h16-21,27-29,34-35,38-39,44-45H,8-15,22-26H2,1-7H3,(H,52,54)(H,53,55)(H,56,62)(H,57,63)/t34-,35-,38+,39+,44+,45+/m1/s1.

What are the key properties of methyl N-[(2S)-1-[(2R,5S)-2-(cyclopentylmethoxymethyl)-5-[5-[13-[2-[(2S,5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-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-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2R,5S)-2-(cyclopentylmethoxymethyl)-5-[5-[13-[2-[(2S,5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-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-oxobutan-2-yl]carbamate has a molecular weight of 951.13 g/mol, XLogP of 7.60, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2R,5S)-2-(cyclopentylmethoxymethyl)-5-[5-[13-[2-[(2S,5R)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-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-oxobutan-2-yl]carbamate is sourced from PubChem (CID 146519428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).