methyl N-[2-[(2S)-2-[5-[6-[(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C48H52N8O8 — CID 134585072

About methyl N-[2-[(2S)-2-[5-[6-[(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[2-[(2S)-2-[5-[6-[(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 134585072) has the molecular formula C48H52N8O8 and a molecular weight of 868.99 g/mol. Its IUPAC name is methyl N-[2-[(2S)-2-[5-[6-[(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[(2S)-2-[5-[6-[(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 134585072
• Molecular Formula: C48H52N8O8
• Molecular Weight: 868.99 g/mol
• Exact Mass: 868.39
• IUPAC Name: methyl N-[2-[(2S)-2-[5-[6-[(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: COC[C@H]1C[C@@H](c2nc3c(ccc4cc5c(cc43)OCc3cc(-c4cnc([C@@H]6CCCN6C(=O)C(NC(=O)OC)c6ccccc6)[nH]4)ccc3-5)[nH]2)N(C(=O)C(NC(=O)OC)C(C)C)C1
• InChI: InChI=1S/C48H52N8O8/c1-26(2)40(53-47(59)62-4)45(57)56-23-27(24-61-3)18-38(56)44-50-35-16-14-29-20-34-32-15-13-30(19-31(32)25-64-39(34)21-33(29)42(35)52-44)36-22-49-43(51-36)37-12-9-17-55(37)46(58)41(54-48(60)63-5)28-10-7-6-8-11-28/h6-8,10-11,13-16,19-22,26-27,37-38,40-41H,9,12,17-18,23-25H2,1-5H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)/t27-,37-,38-,40?,41?/m0/s1
• InChIKey: FPHWBSRFAUYMNX-GVSHFGFZSA-N
• XLogP: 7.34
• TPSA: 193.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.99
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(2S)-2-[5-[6-[(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[2-[(2S)-2-[5-[6-[(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 134585072) is methyl N-[2-[(2S)-2-[5-[6-[(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[2-[(2S)-2-[5-[6-[(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[2-[(2S)-2-[5-[6-[(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC[C@H]1C[C@@H](c2nc3c(ccc4cc5c(cc43)OCc3cc(-c4cnc([C@@H]6CCCN6C(=O)C(NC(=O)OC)c6ccccc6)[nH]4)ccc3-5)[nH]2)N(C(=O)C(NC(=O)OC)C(C)C)C1.

What is the InChIKey of methyl N-[2-[(2S)-2-[5-[6-[(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is FPHWBSRFAUYMNX-GVSHFGFZSA-N. The full InChI is InChI=1S/C48H52N8O8/c1-26(2)40(53-47(59)62-4)45(57)56-23-27(24-61-3)18-38(56)44-50-35-16-14-29-20-34-32-15-13-30(19-31(32)25-64-39(34)21-33(29)42(35)52-44)36-22-49-43(51-36)37-12-9-17-55(37)46(58)41(54-48(60)63-5)28-10-7-6-8-11-28/h6-8,10-11,13-16,19-22,26-27,37-38,40-41H,9,12,17-18,23-25H2,1-5H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)/t27-,37-,38-,40?,41?/m0/s1.

What are the key properties of methyl N-[2-[(2S)-2-[5-[6-[(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

methyl N-[2-[(2S)-2-[5-[6-[(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 868.99 g/mol, XLogP of 7.34, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[(2S)-2-[5-[6-[(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 134585072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).