methyl N-[(1R)-2-[(2S,4S)-2-[5-[20-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylpent-4-ynoyl]pyrrolidin-2-yl]-11-oxa-19,21-diazahexacyclo[12.11.0.03,12.04,9.015,23.018,22]pentacosa-1,3(12),4(9),5,7,13,15(23),16,18(22),20,24-undecaen-7-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C53H52N8O8 — CID 130457679

About methyl N-[(1R)-2-[(2S,4S)-2-[5-[20-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylpent-4-ynoyl]pyrrolidin-2-yl]-11-oxa-19,21-diazahexacyclo[12.11.0.03,12.04,9.015,23.018,22]pentacosa-1,3(12),4(9),5,7,13,15(23),16,18(22),20,24-undecaen-7-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[(2S,4S)-2-[5-[20-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylpent-4-ynoyl]pyrrolidin-2-yl]-11-oxa-19,21-diazahexacyclo[12.11.0.03,12.04,9.015,23.018,22]pentacosa-1,3(12),4(9),5,7,13,15(23),16,18(22),20,24-undecaen-7-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 130457679) has the molecular formula C53H52N8O8 and a molecular weight of 929.05 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2S,4S)-2-[5-[20-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylpent-4-ynoyl]pyrrolidin-2-yl]-11-oxa-19,21-diazahexacyclo[12.11.0.03,12.04,9.015,23.018,22]pentacosa-1,3(12),4(9),5,7,13,15(23),16,18(22),20,24-undecaen-7-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R)-2-[(2S,4S)-2-[5-[20-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylpent-4-ynoyl]pyrrolidin-2-yl]-11-oxa-19,21-diazahexacyclo[12.11.0.03,12.04,9.015,23.018,22]pentacosa-1,3(12),4(9),5,7,13,15(23),16,18(22),20,24-undecaen-7-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 130457679
• Molecular Formula: C53H52N8O8
• Molecular Weight: 929.05 g/mol
• Exact Mass: 928.39
• IUPAC Name: methyl N-[(1R)-2-[(2S,4S)-2-[5-[20-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylpent-4-ynoyl]pyrrolidin-2-yl]-11-oxa-19,21-diazahexacyclo[12.11.0.03,12.04,9.015,23.018,22]pentacosa-1,3(12),4(9),5,7,13,15(23),16,18(22),20,24-undecaen-7-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: C#CC(C)[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1c1nc2c(ccc3c4cc5c(cc4ccc32)-c2ccc(-c3cnc([C@@H]4C[C@H](COC)CN4C(=O)[C@H](NC(=O)OC)c4ccccc4)[nH]3)cc2CO5)[nH]1
• InChI: InChI=1S/C53H52N8O8/c1-6-29(2)45(58-52(64)67-4)50(62)60-20-10-13-42(60)49-55-40-19-18-36-37(47(40)57-49)17-14-32-23-39-35-16-15-33(22-34(35)28-69-44(39)24-38(32)36)41-25-54-48(56-41)43-21-30(27-66-3)26-61(43)51(63)46(59-53(65)68-5)31-11-8-7-9-12-31/h1,7-9,11-12,14-19,22-25,29-30,42-43,45-46H,10,13,20-21,26-28H2,2-5H3,(H,54,56)(H,55,57)(H,58,64)(H,59,65)/t29?,30-,42-,43-,45-,46+/m0/s1
• InChIKey: JCZGPJYBBACBQE-RZULULAGSA-N
• XLogP: 8.11
• TPSA: 193.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	929.05
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[(2S,4S)-2-[5-[20-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylpent-4-ynoyl]pyrrolidin-2-yl]-11-oxa-19,21-diazahexacyclo[12.11.0.03,12.04,9.015,23.018,22]pentacosa-1,3(12),4(9),5,7,13,15(23),16,18(22),20,24-undecaen-7-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[(1R)-2-[(2S,4S)-2-[5-[20-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylpent-4-ynoyl]pyrrolidin-2-yl]-11-oxa-19,21-diazahexacyclo[12.11.0.03,12.04,9.015,23.018,22]pentacosa-1,3(12),4(9),5,7,13,15(23),16,18(22),20,24-undecaen-7-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 130457679) is methyl N-[(1R)-2-[(2S,4S)-2-[5-[20-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylpent-4-ynoyl]pyrrolidin-2-yl]-11-oxa-19,21-diazahexacyclo[12.11.0.03,12.04,9.015,23.018,22]pentacosa-1,3(12),4(9),5,7,13,15(23),16,18(22),20,24-undecaen-7-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[(1R)-2-[(2S,4S)-2-[5-[20-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylpent-4-ynoyl]pyrrolidin-2-yl]-11-oxa-19,21-diazahexacyclo[12.11.0.03,12.04,9.015,23.018,22]pentacosa-1,3(12),4(9),5,7,13,15(23),16,18(22),20,24-undecaen-7-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[(1R)-2-[(2S,4S)-2-[5-[20-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylpent-4-ynoyl]pyrrolidin-2-yl]-11-oxa-19,21-diazahexacyclo[12.11.0.03,12.04,9.015,23.018,22]pentacosa-1,3(12),4(9),5,7,13,15(23),16,18(22),20,24-undecaen-7-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is C#CC(C)[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1c1nc2c(ccc3c4cc5c(cc4ccc32)-c2ccc(-c3cnc([C@@H]4C[C@H](COC)CN4C(=O)[C@H](NC(=O)OC)c4ccccc4)[nH]3)cc2CO5)[nH]1.

What is the InChIKey of methyl N-[(1R)-2-[(2S,4S)-2-[5-[20-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylpent-4-ynoyl]pyrrolidin-2-yl]-11-oxa-19,21-diazahexacyclo[12.11.0.03,12.04,9.015,23.018,22]pentacosa-1,3(12),4(9),5,7,13,15(23),16,18(22),20,24-undecaen-7-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is JCZGPJYBBACBQE-RZULULAGSA-N. The full InChI is InChI=1S/C53H52N8O8/c1-6-29(2)45(58-52(64)67-4)50(62)60-20-10-13-42(60)49-55-40-19-18-36-37(47(40)57-49)17-14-32-23-39-35-16-15-33(22-34(35)28-69-44(39)24-38(32)36)41-25-54-48(56-41)43-21-30(27-66-3)26-61(43)51(63)46(59-53(65)68-5)31-11-8-7-9-12-31/h1,7-9,11-12,14-19,22-25,29-30,42-43,45-46H,10,13,20-21,26-28H2,2-5H3,(H,54,56)(H,55,57)(H,58,64)(H,59,65)/t29?,30-,42-,43-,45-,46+/m0/s1.

What are the key properties of methyl N-[(1R)-2-[(2S,4S)-2-[5-[20-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylpent-4-ynoyl]pyrrolidin-2-yl]-11-oxa-19,21-diazahexacyclo[12.11.0.03,12.04,9.015,23.018,22]pentacosa-1,3(12),4(9),5,7,13,15(23),16,18(22),20,24-undecaen-7-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

methyl N-[(1R)-2-[(2S,4S)-2-[5-[20-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylpent-4-ynoyl]pyrrolidin-2-yl]-11-oxa-19,21-diazahexacyclo[12.11.0.03,12.04,9.015,23.018,22]pentacosa-1,3(12),4(9),5,7,13,15(23),16,18(22),20,24-undecaen-7-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 929.05 g/mol, XLogP of 8.11, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R)-2-[(2S,4S)-2-[5-[20-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylpent-4-ynoyl]pyrrolidin-2-yl]-11-oxa-19,21-diazahexacyclo[12.11.0.03,12.04,9.015,23.018,22]pentacosa-1,3(12),4(9),5,7,13,15(23),16,18(22),20,24-undecaen-7-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 130457679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).