methyl N-[1-[[2-[2-[5-[13-[2-[[but-3-ynyl-[2-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2-phenylacetyl]amino]methyl]-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]-2-oxo-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C59H64N10O10 — CID 123309772

About methyl N-[1-[[2-[2-[5-[13-[2-[[but-3-ynyl-[2-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2-phenylacetyl]amino]methyl]-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]-2-oxo-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[[2-[2-[5-[13-[2-[[but-3-ynyl-[2-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2-phenylacetyl]amino]methyl]-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]-2-oxo-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 123309772) has the molecular formula C59H64N10O10 and a molecular weight of 1073.22 g/mol. Its IUPAC name is methyl N-[1-[[2-[2-[5-[13-[2-[[but-3-ynyl-[2-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2-phenylacetyl]amino]methyl]-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]-2-oxo-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[[2-[2-[5-[13-[2-[[but-3-ynyl-[2-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2-phenylacetyl]amino]methyl]-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]-2-oxo-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 123309772
• Molecular Formula: C59H64N10O10
• Molecular Weight: 1073.22 g/mol
• Exact Mass: 1072.48
• IUPAC Name: methyl N-[1-[[2-[2-[5-[13-[2-[[but-3-ynyl-[2-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2-phenylacetyl]amino]methyl]-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]-2-oxo-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: C#CCCN(Cc1ncc(-c2cc3c4c(c2)OCc2cc(-c5cnc(C6CCCN6C(=O)C(NC(=O)C(NC(=O)OC)C(C)C)c6ccccc6)[nH]5)cc(c2-4)OC3)[nH]1)C(=O)C(NC(=O)C(NC(=O)OC)C(C)C)c1ccccc1
• InChI: InChI=1S/C59H64N10O10/c1-8-9-22-68(56(72)51(35-17-12-10-13-18-35)64-54(70)49(33(2)3)66-58(74)76-6)30-46-60-28-41(62-46)37-24-39-31-79-45-27-38(25-40-32-78-44(26-37)47(39)48(40)45)42-29-61-53(63-42)43-21-16-23-69(43)57(73)52(36-19-14-11-15-20-36)65-55(71)50(34(4)5)67-59(75)77-7/h1,10-15,17-20,24-29,33-34,43,49-52H,9,16,21-23,30-32H2,2-7H3,(H,60,62)(H,61,63)(H,64,70)(H,65,71)(H,66,74)(H,67,75)
• InChIKey: ZKYOMMSNXFWRHP-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 251.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1073.22
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[[2-[2-[5-[13-[2-[[but-3-ynyl-[2-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2-phenylacetyl]amino]methyl]-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]-2-oxo-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[[2-[2-[5-[13-[2-[[but-3-ynyl-[2-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2-phenylacetyl]amino]methyl]-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]-2-oxo-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 123309772) is methyl N-[1-[[2-[2-[5-[13-[2-[[but-3-ynyl-[2-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2-phenylacetyl]amino]methyl]-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]-2-oxo-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[[2-[2-[5-[13-[2-[[but-3-ynyl-[2-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2-phenylacetyl]amino]methyl]-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]-2-oxo-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[[2-[2-[5-[13-[2-[[but-3-ynyl-[2-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2-phenylacetyl]amino]methyl]-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]-2-oxo-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is C#CCCN(Cc1ncc(-c2cc3c4c(c2)OCc2cc(-c5cnc(C6CCCN6C(=O)C(NC(=O)C(NC(=O)OC)C(C)C)c6ccccc6)[nH]5)cc(c2-4)OC3)[nH]1)C(=O)C(NC(=O)C(NC(=O)OC)C(C)C)c1ccccc1.

What is the InChIKey of methyl N-[1-[[2-[2-[5-[13-[2-[[but-3-ynyl-[2-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2-phenylacetyl]amino]methyl]-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]-2-oxo-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is ZKYOMMSNXFWRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H64N10O10/c1-8-9-22-68(56(72)51(35-17-12-10-13-18-35)64-54(70)49(33(2)3)66-58(74)76-6)30-46-60-28-41(62-46)37-24-39-31-79-45-27-38(25-40-32-78-44(26-37)47(39)48(40)45)42-29-61-53(63-42)43-21-16-23-69(43)57(73)52(36-19-14-11-15-20-36)65-55(71)50(34(4)5)67-59(75)77-7/h1,10-15,17-20,24-29,33-34,43,49-52H,9,16,21-23,30-32H2,2-7H3,(H,60,62)(H,61,63)(H,64,70)(H,65,71)(H,66,74)(H,67,75).

What are the key properties of methyl N-[1-[[2-[2-[5-[13-[2-[[but-3-ynyl-[2-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2-phenylacetyl]amino]methyl]-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]-2-oxo-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[[2-[2-[5-[13-[2-[[but-3-ynyl-[2-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2-phenylacetyl]amino]methyl]-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]-2-oxo-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 1073.22 g/mol, XLogP of 7.41, 19 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[[2-[2-[5-[13-[2-[[but-3-ynyl-[2-[[2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-2-phenylacetyl]amino]methyl]-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]-2-oxo-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123309772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).