methyl N-[1-[butan-2-yl-[1-[5-[6-[5-(hydroxymethyl)-1-[2-(methoxycarbonylamino)butanoyl]pyrrolidin-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]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C45H56N8O8 — CID 123704839

About methyl N-[1-[butan-2-yl-[1-[5-[6-[5-(hydroxymethyl)-1-[2-(methoxycarbonylamino)butanoyl]pyrrolidin-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]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[butan-2-yl-[1-[5-[6-[5-(hydroxymethyl)-1-[2-(methoxycarbonylamino)butanoyl]pyrrolidin-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]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 123704839) has the molecular formula C45H56N8O8 and a molecular weight of 836.99 g/mol. Its IUPAC name is methyl N-[1-[butan-2-yl-[1-[5-[6-[5-(hydroxymethyl)-1-[2-(methoxycarbonylamino)butanoyl]pyrrolidin-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]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[butan-2-yl-[1-[5-[6-[5-(hydroxymethyl)-1-[2-(methoxycarbonylamino)butanoyl]pyrrolidin-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]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 123704839
• Molecular Formula: C45H56N8O8
• Molecular Weight: 836.99 g/mol
• Exact Mass: 836.42
• IUPAC Name: methyl N-[1-[butan-2-yl-[1-[5-[6-[5-(hydroxymethyl)-1-[2-(methoxycarbonylamino)butanoyl]pyrrolidin-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]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CCC(NC(=O)OC)C(=O)N1C(CO)CCC1c1nc2c(ccc3cc4c(cc32)OCc2cc(-c3cnc(C(C)N(C(=O)C(NC(=O)OC)C(C)C)C(C)CC)[nH]3)ccc2-4)[nH]1
• InChI: InChI=1S/C45H56N8O8/c1-9-24(5)52(43(56)38(23(3)4)51-45(58)60-8)25(6)40-46-20-35(48-40)27-11-14-30-28(17-27)22-61-37-19-31-26(18-32(30)37)12-15-34-39(31)50-41(47-34)36-16-13-29(21-54)53(36)42(55)33(10-2)49-44(57)59-7/h11-12,14-15,17-20,23-25,29,33,36,38,54H,9-10,13,16,21-22H2,1-8H3,(H,46,48)(H,47,50)(H,49,57)(H,51,58)
• InChIKey: RVOIYRGLCIVNRL-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 204.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.99
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[butan-2-yl-[1-[5-[6-[5-(hydroxymethyl)-1-[2-(methoxycarbonylamino)butanoyl]pyrrolidin-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]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[butan-2-yl-[1-[5-[6-[5-(hydroxymethyl)-1-[2-(methoxycarbonylamino)butanoyl]pyrrolidin-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]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 123704839) is methyl N-[1-[butan-2-yl-[1-[5-[6-[5-(hydroxymethyl)-1-[2-(methoxycarbonylamino)butanoyl]pyrrolidin-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]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[butan-2-yl-[1-[5-[6-[5-(hydroxymethyl)-1-[2-(methoxycarbonylamino)butanoyl]pyrrolidin-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]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[butan-2-yl-[1-[5-[6-[5-(hydroxymethyl)-1-[2-(methoxycarbonylamino)butanoyl]pyrrolidin-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]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CCC(NC(=O)OC)C(=O)N1C(CO)CCC1c1nc2c(ccc3cc4c(cc32)OCc2cc(-c3cnc(C(C)N(C(=O)C(NC(=O)OC)C(C)C)C(C)CC)[nH]3)ccc2-4)[nH]1.

What is the InChIKey of methyl N-[1-[butan-2-yl-[1-[5-[6-[5-(hydroxymethyl)-1-[2-(methoxycarbonylamino)butanoyl]pyrrolidin-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]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is RVOIYRGLCIVNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H56N8O8/c1-9-24(5)52(43(56)38(23(3)4)51-45(58)60-8)25(6)40-46-20-35(48-40)27-11-14-30-28(17-27)22-61-37-19-31-26(18-32(30)37)12-15-34-39(31)50-41(47-34)36-16-13-29(21-54)53(36)42(55)33(10-2)49-44(57)59-7/h11-12,14-15,17-20,23-25,29,33,36,38,54H,9-10,13,16,21-22H2,1-8H3,(H,46,48)(H,47,50)(H,49,57)(H,51,58).

What are the key properties of methyl N-[1-[butan-2-yl-[1-[5-[6-[5-(hydroxymethyl)-1-[2-(methoxycarbonylamino)butanoyl]pyrrolidin-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]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[butan-2-yl-[1-[5-[6-[5-(hydroxymethyl)-1-[2-(methoxycarbonylamino)butanoyl]pyrrolidin-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]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 836.99 g/mol, XLogP of 6.89, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[butan-2-yl-[1-[5-[6-[5-(hydroxymethyl)-1-[2-(methoxycarbonylamino)butanoyl]pyrrolidin-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]ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123704839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).