methyl N-[1-[2-[5-[6-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]-4-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C45H54N8O8 — CID 123915656

About methyl N-[1-[2-[5-[6-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]-4-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[5-[6-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]-4-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 123915656) has the molecular formula C45H54N8O8 and a molecular weight of 834.97 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[6-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]-4-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[2-[5-[6-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]-4-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 123915656
• Molecular Formula: C45H54N8O8
• Molecular Weight: 834.97 g/mol
• Exact Mass: 834.41
• IUPAC Name: methyl N-[1-[2-[5-[6-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]-4-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1C(C)CCC1c1ncc(-c2ccc3c(c2)COc2cc4c(ccc5[nH]c(C6CC(C)CN6C(=O)C(NC(=O)OC)C(C)OC)nc54)cc2-3)[nH]1)C(C)C
• InChI: InChI=1S/C45H54N8O8/c1-22(2)37(50-44(56)59-7)43(55)53-24(4)9-14-34(53)40-46-19-33(48-40)27-10-12-29-28(16-27)21-61-36-18-30-26(17-31(29)36)11-13-32-39(30)49-41(47-32)35-15-23(3)20-52(35)42(54)38(25(5)58-6)51-45(57)60-8/h10-13,16-19,22-25,34-35,37-38H,9,14-15,20-21H2,1-8H3,(H,46,48)(H,47,49)(H,50,56)(H,51,57)
• InChIKey: KEMJYGBFFPHFFG-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 193.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.97
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[5-[6-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]-4-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[2-[5-[6-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]-4-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 123915656) is methyl N-[1-[2-[5-[6-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]-4-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[2-[5-[6-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]-4-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[2-[5-[6-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]-4-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1C(C)CCC1c1ncc(-c2ccc3c(c2)COc2cc4c(ccc5[nH]c(C6CC(C)CN6C(=O)C(NC(=O)OC)C(C)OC)nc54)cc2-3)[nH]1)C(C)C.

What is the InChIKey of methyl N-[1-[2-[5-[6-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]-4-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is KEMJYGBFFPHFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H54N8O8/c1-22(2)37(50-44(56)59-7)43(55)53-24(4)9-14-34(53)40-46-19-33(48-40)27-10-12-29-28(16-27)21-61-36-18-30-26(17-31(29)36)11-13-32-39(30)49-41(47-32)35-15-23(3)20-52(35)42(54)38(25(5)58-6)51-45(57)60-8/h10-13,16-19,22-25,34-35,37-38H,9,14-15,20-21H2,1-8H3,(H,46,48)(H,47,49)(H,50,56)(H,51,57).

What are the key properties of methyl N-[1-[2-[5-[6-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]-4-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[2-[5-[6-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]-4-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 834.97 g/mol, XLogP of 6.77, 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-[5-[6-[1-[3-methoxy-2-(methoxycarbonylamino)butanoyl]-4-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123915656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).