methyl N-[2-[1-[5-[6-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]ethyl-(3-methoxy-2-methylpropyl)amino]-2-oxo-1-phenylethyl]carbamate

C50H60N8O8 — CID 123179652

About methyl N-[2-[1-[5-[6-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]ethyl-(3-methoxy-2-methylpropyl)amino]-2-oxo-1-phenylethyl]carbamate

methyl N-[2-[1-[5-[6-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]ethyl-(3-methoxy-2-methylpropyl)amino]-2-oxo-1-phenylethyl]carbamate (PubChem CID 123179652) has the molecular formula C50H60N8O8 and a molecular weight of 901.08 g/mol. Its IUPAC name is methyl N-[2-[1-[5-[6-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]ethyl-(3-methoxy-2-methylpropyl)amino]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[1-[5-[6-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]ethyl-(3-methoxy-2-methylpropyl)amino]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 123179652
• Molecular Formula: C50H60N8O8
• Molecular Weight: 901.08 g/mol
• Exact Mass: 900.45
• IUPAC Name: methyl N-[2-[1-[5-[6-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]ethyl-(3-methoxy-2-methylpropyl)amino]-2-oxo-1-phenylethyl]carbamate
• SMILES: CCCN(C(=O)C(NC(=O)OC)C(C)C)C(C)c1nc2c(ccc3cc4c(cc32)OCc2cc(-c3cnc(C(C)N(CC(C)COC)C(=O)C(NC(=O)OC)c5ccccc5)[nH]3)ccc2-4)[nH]1
• InChI: InChI=1S/C50H60N8O8/c1-10-20-57(47(59)42(28(2)3)55-49(61)64-8)31(6)46-52-39-19-17-33-22-38-36-18-16-34(21-35(36)27-66-41(38)23-37(33)44(39)54-46)40-24-51-45(53-40)30(5)58(25-29(4)26-63-7)48(60)43(56-50(62)65-9)32-14-12-11-13-15-32/h11-19,21-24,28-31,42-43H,10,20,25-27H2,1-9H3,(H,51,53)(H,52,54)(H,55,61)(H,56,62)
• InChIKey: NBUXPKDPSWWTDX-UHFFFAOYSA-N
• XLogP: 8.62
• TPSA: 193.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.08
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[1-[5-[6-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]ethyl-(3-methoxy-2-methylpropyl)amino]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[2-[1-[5-[6-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]ethyl-(3-methoxy-2-methylpropyl)amino]-2-oxo-1-phenylethyl]carbamate (CID 123179652) is methyl N-[2-[1-[5-[6-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]ethyl-(3-methoxy-2-methylpropyl)amino]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[2-[1-[5-[6-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]ethyl-(3-methoxy-2-methylpropyl)amino]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[2-[1-[5-[6-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]ethyl-(3-methoxy-2-methylpropyl)amino]-2-oxo-1-phenylethyl]carbamate is CCCN(C(=O)C(NC(=O)OC)C(C)C)C(C)c1nc2c(ccc3cc4c(cc32)OCc2cc(-c3cnc(C(C)N(CC(C)COC)C(=O)C(NC(=O)OC)c5ccccc5)[nH]3)ccc2-4)[nH]1.

What is the InChIKey of methyl N-[2-[1-[5-[6-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]ethyl-(3-methoxy-2-methylpropyl)amino]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is NBUXPKDPSWWTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H60N8O8/c1-10-20-57(47(59)42(28(2)3)55-49(61)64-8)31(6)46-52-39-19-17-33-22-38-36-18-16-34(21-35(36)27-66-41(38)23-37(33)44(39)54-46)40-24-51-45(53-40)30(5)58(25-29(4)26-63-7)48(60)43(56-50(62)65-9)32-14-12-11-13-15-32/h11-19,21-24,28-31,42-43H,10,20,25-27H2,1-9H3,(H,51,53)(H,52,54)(H,55,61)(H,56,62).

What are the key properties of methyl N-[2-[1-[5-[6-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]ethyl-(3-methoxy-2-methylpropyl)amino]-2-oxo-1-phenylethyl]carbamate?

methyl N-[2-[1-[5-[6-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]ethyl-(3-methoxy-2-methylpropyl)amino]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 901.08 g/mol, XLogP of 8.62, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[1-[5-[6-[1-[[2-(methoxycarbonylamino)-3-methylbutanoyl]-propylamino]ethyl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]ethyl-(3-methoxy-2-methylpropyl)amino]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 123179652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).