methyl N-[2-[2-[17-[2-[6-(methoxycarbonylamino)-7,9-dimethyl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-yl]-1H-imidazol-5-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-6-yl]-5-methylpyrrolidin-1-yl]-1-(4-methyloxan-4-yl)-2-oxoethyl]carbamate

C49H58N8O8 — CID 123677993

About methyl N-[2-[2-[17-[2-[6-(methoxycarbonylamino)-7,9-dimethyl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-yl]-1H-imidazol-5-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-6-yl]-5-methylpyrrolidin-1-yl]-1-(4-methyloxan-4-yl)-2-oxoethyl]carbamate

methyl N-[2-[2-[17-[2-[6-(methoxycarbonylamino)-7,9-dimethyl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-yl]-1H-imidazol-5-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-6-yl]-5-methylpyrrolidin-1-yl]-1-(4-methyloxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 123677993) has the molecular formula C49H58N8O8 and a molecular weight of 887.05 g/mol. Its IUPAC name is methyl N-[2-[2-[17-[2-[6-(methoxycarbonylamino)-7,9-dimethyl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-yl]-1H-imidazol-5-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-6-yl]-5-methylpyrrolidin-1-yl]-1-(4-methyloxan-4-yl)-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[2-[17-[2-[6-(methoxycarbonylamino)-7,9-dimethyl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-yl]-1H-imidazol-5-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-6-yl]-5-methylpyrrolidin-1-yl]-1-(4-methyloxan-4-yl)-2-oxoethyl]carbamate
• PubChem CID: 123677993
• Molecular Formula: C49H58N8O8
• Molecular Weight: 887.05 g/mol
• Exact Mass: 886.44
• IUPAC Name: methyl N-[2-[2-[17-[2-[6-(methoxycarbonylamino)-7,9-dimethyl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-yl]-1H-imidazol-5-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-6-yl]-5-methylpyrrolidin-1-yl]-1-(4-methyloxan-4-yl)-2-oxoethyl]carbamate
• SMILES: COC(=O)NC1C(=O)N2C(c3ncc(-c4ccc5c(c4)COc4cc6c(ccc7[nH]c(C8CCC(C)N8C(=O)C(NC(=O)OC)C8(C)CCOCC8)nc76)cc4-5)[nH]3)CCC2C(C)CC1C
• InChI: InChI=1S/C49H58N8O8/c1-25-19-26(2)40(54-47(60)62-5)45(58)57-36(25)13-14-37(57)43-50-23-35(52-43)29-8-10-31-30(20-29)24-65-39-22-32-28(21-33(31)39)9-11-34-41(32)53-44(51-34)38-12-7-27(3)56(38)46(59)42(55-48(61)63-6)49(4)15-17-64-18-16-49/h8-11,20-23,25-27,36-38,40,42H,7,12-19,24H2,1-6H3,(H,50,52)(H,51,53)(H,54,60)(H,55,61)
• InChIKey: VGTGDZBJQDTYLL-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 193.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.05
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[2-[17-[2-[6-(methoxycarbonylamino)-7,9-dimethyl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-yl]-1H-imidazol-5-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-6-yl]-5-methylpyrrolidin-1-yl]-1-(4-methyloxan-4-yl)-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[2-[2-[17-[2-[6-(methoxycarbonylamino)-7,9-dimethyl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-yl]-1H-imidazol-5-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-6-yl]-5-methylpyrrolidin-1-yl]-1-(4-methyloxan-4-yl)-2-oxoethyl]carbamate (CID 123677993) is methyl N-[2-[2-[17-[2-[6-(methoxycarbonylamino)-7,9-dimethyl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-yl]-1H-imidazol-5-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-6-yl]-5-methylpyrrolidin-1-yl]-1-(4-methyloxan-4-yl)-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[2-[2-[17-[2-[6-(methoxycarbonylamino)-7,9-dimethyl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-yl]-1H-imidazol-5-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-6-yl]-5-methylpyrrolidin-1-yl]-1-(4-methyloxan-4-yl)-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[2-[2-[17-[2-[6-(methoxycarbonylamino)-7,9-dimethyl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-yl]-1H-imidazol-5-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-6-yl]-5-methylpyrrolidin-1-yl]-1-(4-methyloxan-4-yl)-2-oxoethyl]carbamate is COC(=O)NC1C(=O)N2C(c3ncc(-c4ccc5c(c4)COc4cc6c(ccc7[nH]c(C8CCC(C)N8C(=O)C(NC(=O)OC)C8(C)CCOCC8)nc76)cc4-5)[nH]3)CCC2C(C)CC1C.

What is the InChIKey of methyl N-[2-[2-[17-[2-[6-(methoxycarbonylamino)-7,9-dimethyl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-yl]-1H-imidazol-5-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-6-yl]-5-methylpyrrolidin-1-yl]-1-(4-methyloxan-4-yl)-2-oxoethyl]carbamate?

The InChIKey is VGTGDZBJQDTYLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H58N8O8/c1-25-19-26(2)40(54-47(60)62-5)45(58)57-36(25)13-14-37(57)43-50-23-35(52-43)29-8-10-31-30(20-29)24-65-39-22-32-28(21-33(31)39)9-11-34-41(32)53-44(51-34)38-12-7-27(3)56(38)46(59)42(55-48(61)63-6)49(4)15-17-64-18-16-49/h8-11,20-23,25-27,36-38,40,42H,7,12-19,24H2,1-6H3,(H,50,52)(H,51,53)(H,54,60)(H,55,61).

What are the key properties of methyl N-[2-[2-[17-[2-[6-(methoxycarbonylamino)-7,9-dimethyl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-yl]-1H-imidazol-5-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-6-yl]-5-methylpyrrolidin-1-yl]-1-(4-methyloxan-4-yl)-2-oxoethyl]carbamate?

methyl N-[2-[2-[17-[2-[6-(methoxycarbonylamino)-7,9-dimethyl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-yl]-1H-imidazol-5-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-6-yl]-5-methylpyrrolidin-1-yl]-1-(4-methyloxan-4-yl)-2-oxoethyl]carbamate has a molecular weight of 887.05 g/mol, XLogP of 7.69, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[2-[17-[2-[6-(methoxycarbonylamino)-7,9-dimethyl-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-3-yl]-1H-imidazol-5-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-6-yl]-5-methylpyrrolidin-1-yl]-1-(4-methyloxan-4-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 123677993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).