methyl N-[1-[1-[5-[6-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]methyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaen-17-yl]-1H-imidazol-2-yl]ethyl-propylamino]-4-methylpent-3-en-2-yl]carbamate

C45H60N8O6 — CID 123500240

About methyl N-[1-[1-[5-[6-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]methyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaen-17-yl]-1H-imidazol-2-yl]ethyl-propylamino]-4-methylpent-3-en-2-yl]carbamate

methyl N-[1-[1-[5-[6-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]methyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaen-17-yl]-1H-imidazol-2-yl]ethyl-propylamino]-4-methylpent-3-en-2-yl]carbamate (PubChem CID 123500240) has the molecular formula C45H60N8O6 and a molecular weight of 809.02 g/mol. Its IUPAC name is methyl N-[1-[1-[5-[6-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]methyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaen-17-yl]-1H-imidazol-2-yl]ethyl-propylamino]-4-methylpent-3-en-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[1-[5-[6-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]methyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaen-17-yl]-1H-imidazol-2-yl]ethyl-propylamino]-4-methylpent-3-en-2-yl]carbamate
• PubChem CID: 123500240
• Molecular Formula: C45H60N8O6
• Molecular Weight: 809.02 g/mol
• Exact Mass: 808.46
• IUPAC Name: methyl N-[1-[1-[5-[6-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]methyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaen-17-yl]-1H-imidazol-2-yl]ethyl-propylamino]-4-methylpent-3-en-2-yl]carbamate
• SMILES: CCCN(Cc1nc2c([nH]1)CCc1cc3c(cc1-2)OCc1cc(-c2cnc(C(C)N(CCC)CC(C=C(C)C)NC(=O)OC)[nH]2)ccc1-3)C(=O)C(NC(=O)OC)C(C)C
• InChI: InChI=1S/C45H60N8O6/c1-10-16-52(23-32(18-26(3)4)47-44(55)57-8)28(7)42-46-22-37(49-42)30-12-14-33-31(19-30)25-59-38-21-34-29(20-35(33)38)13-15-36-41(34)50-39(48-36)24-53(17-11-2)43(54)40(27(5)6)51-45(56)58-9/h12,14,18-22,27-28,32,40H,10-11,13,15-17,23-25H2,1-9H3,(H,46,49)(H,47,55)(H,48,50)(H,51,56)
• InChIKey: KJVNOZDZYKOBDW-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 166.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.02
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[1-[5-[6-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]methyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaen-17-yl]-1H-imidazol-2-yl]ethyl-propylamino]-4-methylpent-3-en-2-yl]carbamate?

The IUPAC name of methyl N-[1-[1-[5-[6-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]methyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaen-17-yl]-1H-imidazol-2-yl]ethyl-propylamino]-4-methylpent-3-en-2-yl]carbamate (CID 123500240) is methyl N-[1-[1-[5-[6-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]methyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaen-17-yl]-1H-imidazol-2-yl]ethyl-propylamino]-4-methylpent-3-en-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[1-[5-[6-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]methyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaen-17-yl]-1H-imidazol-2-yl]ethyl-propylamino]-4-methylpent-3-en-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[1-[5-[6-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]methyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaen-17-yl]-1H-imidazol-2-yl]ethyl-propylamino]-4-methylpent-3-en-2-yl]carbamate is CCCN(Cc1nc2c([nH]1)CCc1cc3c(cc1-2)OCc1cc(-c2cnc(C(C)N(CCC)CC(C=C(C)C)NC(=O)OC)[nH]2)ccc1-3)C(=O)C(NC(=O)OC)C(C)C.

What is the InChIKey of methyl N-[1-[1-[5-[6-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]methyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaen-17-yl]-1H-imidazol-2-yl]ethyl-propylamino]-4-methylpent-3-en-2-yl]carbamate?

The InChIKey is KJVNOZDZYKOBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H60N8O6/c1-10-16-52(23-32(18-26(3)4)47-44(55)57-8)28(7)42-46-22-37(49-42)30-12-14-33-31(19-30)25-59-38-21-34-29(20-35(33)38)13-15-36-41(34)50-39(48-36)24-53(17-11-2)43(54)40(27(5)6)51-45(56)58-9/h12,14,18-22,27-28,32,40H,10-11,13,15-17,23-25H2,1-9H3,(H,46,49)(H,47,55)(H,48,50)(H,51,56).

What are the key properties of methyl N-[1-[1-[5-[6-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]methyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaen-17-yl]-1H-imidazol-2-yl]ethyl-propylamino]-4-methylpent-3-en-2-yl]carbamate?

methyl N-[1-[1-[5-[6-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]methyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaen-17-yl]-1H-imidazol-2-yl]ethyl-propylamino]-4-methylpent-3-en-2-yl]carbamate has a molecular weight of 809.02 g/mol, XLogP of 7.71, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[1-[5-[6-[[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]methyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaen-17-yl]-1H-imidazol-2-yl]ethyl-propylamino]-4-methylpent-3-en-2-yl]carbamate is sourced from PubChem (CID 123500240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).