methyl N-[1-[2-but-1-en-2-yl-5-[5-[6-[1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-5-methylpyrrolidin-2-yl]-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]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

C48H56N8O8 — CID 123314434

About methyl N-[1-[2-but-1-en-2-yl-5-[5-[6-[1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-5-methylpyrrolidin-2-yl]-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]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

methyl N-[1-[2-but-1-en-2-yl-5-[5-[6-[1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-5-methylpyrrolidin-2-yl]-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]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 123314434) has the molecular formula C48H56N8O8 and a molecular weight of 873.02 g/mol. Its IUPAC name is methyl N-[1-[2-but-1-en-2-yl-5-[5-[6-[1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-5-methylpyrrolidin-2-yl]-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]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-but-1-en-2-yl-5-[5-[6-[1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-5-methylpyrrolidin-2-yl]-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]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
• PubChem CID: 123314434
• Molecular Formula: C48H56N8O8
• Molecular Weight: 873.02 g/mol
• Exact Mass: 872.42
• IUPAC Name: methyl N-[1-[2-but-1-en-2-yl-5-[5-[6-[1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-5-methylpyrrolidin-2-yl]-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]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
• SMILES: C=C(CC)C1CCC(c2ncc(-c3ccc4c(c3)COc3cc5c(ccc6[nH]c(C7CCC(C)N7C(=O)C(NC(=O)OC)C7CCOCC7)nc65)cc3-4)[nH]2)N1C(=O)C(C)NC(=O)OC
• InChI: InChI=1S/C48H56N8O8/c1-7-25(2)37-14-15-38(56(37)45(57)27(4)50-47(59)61-5)43-49-23-36(52-43)30-9-11-32-31(20-30)24-64-40-22-33-29(21-34(32)40)10-12-35-42(33)53-44(51-35)39-13-8-26(3)55(39)46(58)41(54-48(60)62-6)28-16-18-63-19-17-28/h9-12,20-23,26-28,37-39,41H,2,7-8,13-19,24H2,1,3-6H3,(H,49,52)(H,50,59)(H,51,53)(H,54,60)
• InChIKey: ADFDUEPEMOGUGN-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 193.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.02
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-but-1-en-2-yl-5-[5-[6-[1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-5-methylpyrrolidin-2-yl]-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]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-but-1-en-2-yl-5-[5-[6-[1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-5-methylpyrrolidin-2-yl]-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]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (CID 123314434) is methyl N-[1-[2-but-1-en-2-yl-5-[5-[6-[1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-5-methylpyrrolidin-2-yl]-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]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-but-1-en-2-yl-5-[5-[6-[1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-5-methylpyrrolidin-2-yl]-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]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-but-1-en-2-yl-5-[5-[6-[1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-5-methylpyrrolidin-2-yl]-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]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is C=C(CC)C1CCC(c2ncc(-c3ccc4c(c3)COc3cc5c(ccc6[nH]c(C7CCC(C)N7C(=O)C(NC(=O)OC)C7CCOCC7)nc65)cc3-4)[nH]2)N1C(=O)C(C)NC(=O)OC.

What is the InChIKey of methyl N-[1-[2-but-1-en-2-yl-5-[5-[6-[1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-5-methylpyrrolidin-2-yl]-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]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?

The InChIKey is ADFDUEPEMOGUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H56N8O8/c1-7-25(2)37-14-15-38(56(37)45(57)27(4)50-47(59)61-5)43-49-23-36(52-43)30-9-11-32-31(20-30)24-64-40-22-33-29(21-34(32)40)10-12-35-42(33)53-44(51-35)39-13-8-26(3)55(39)46(58)41(54-48(60)62-6)28-16-18-63-19-17-28/h9-12,20-23,26-28,37-39,41H,2,7-8,13-19,24H2,1,3-6H3,(H,49,52)(H,50,59)(H,51,53)(H,54,60).

What are the key properties of methyl N-[1-[2-but-1-en-2-yl-5-[5-[6-[1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-5-methylpyrrolidin-2-yl]-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]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?

methyl N-[1-[2-but-1-en-2-yl-5-[5-[6-[1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-5-methylpyrrolidin-2-yl]-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]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 873.02 g/mol, XLogP of 7.61, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[2-but-1-en-2-yl-5-[5-[6-[1-[2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-5-methylpyrrolidin-2-yl]-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]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 123314434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).