methyl N-[(1R)-2-[(2S,4S)-2-[17-[2-[(2S)-1-[(3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-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]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C48H52N8O9 — CID 129108089

About methyl N-[(1R)-2-[(2S,4S)-2-[17-[2-[(2S)-1-[(3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-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]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[(2S,4S)-2-[17-[2-[(2S)-1-[(3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-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]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 129108089) has the molecular formula C48H52N8O9 and a molecular weight of 884.99 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2S,4S)-2-[17-[2-[(2S)-1-[(3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-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]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R)-2-[(2S,4S)-2-[17-[2-[(2S)-1-[(3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-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]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 129108089
• Molecular Formula: C48H52N8O9
• Molecular Weight: 884.99 g/mol
• Exact Mass: 884.39
• IUPAC Name: methyl N-[(1R)-2-[(2S,4S)-2-[17-[2-[(2S)-1-[(3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-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]-4-(methoxymethyl)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)[C@@H](C)OC)[nH]4)ccc3-5)[nH]2)N(C(=O)[C@H](NC(=O)OC)c2ccccc2)C1
• InChI: InChI=1S/C48H52N8O9/c1-26(62-3)40(53-47(59)63-4)45(57)55-17-9-12-37(55)43-49-22-36(51-43)30-13-15-32-31(19-30)25-65-39-21-33-29(20-34(32)39)14-16-35-42(33)52-44(50-35)38-18-27(24-61-2)23-56(38)46(58)41(54-48(60)64-5)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)/t26-,27+,37+,38+,40?,41-/m1/s1
• InChIKey: UQFFIZLZYFWZDM-UPXAYSIQSA-N
• XLogP: 6.72
• TPSA: 202.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	884.99
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[(2S,4S)-2-[17-[2-[(2S)-1-[(3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-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]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[(1R)-2-[(2S,4S)-2-[17-[2-[(2S)-1-[(3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-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]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 129108089) is methyl N-[(1R)-2-[(2S,4S)-2-[17-[2-[(2S)-1-[(3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-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]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[(1R)-2-[(2S,4S)-2-[17-[2-[(2S)-1-[(3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-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]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[(1R)-2-[(2S,4S)-2-[17-[2-[(2S)-1-[(3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-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]-4-(methoxymethyl)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)[C@@H](C)OC)[nH]4)ccc3-5)[nH]2)N(C(=O)[C@H](NC(=O)OC)c2ccccc2)C1.

What is the InChIKey of methyl N-[(1R)-2-[(2S,4S)-2-[17-[2-[(2S)-1-[(3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-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]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is UQFFIZLZYFWZDM-UPXAYSIQSA-N. The full InChI is InChI=1S/C48H52N8O9/c1-26(62-3)40(53-47(59)63-4)45(57)55-17-9-12-37(55)43-49-22-36(51-43)30-13-15-32-31(19-30)25-65-39-21-33-29(20-34(32)39)14-16-35-42(33)52-44(50-35)38-18-27(24-61-2)23-56(38)46(58)41(54-48(60)64-5)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)/t26-,27+,37+,38+,40?,41-/m1/s1.

What are the key properties of methyl N-[(1R)-2-[(2S,4S)-2-[17-[2-[(2S)-1-[(3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-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]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

methyl N-[(1R)-2-[(2S,4S)-2-[17-[2-[(2S)-1-[(3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-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]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 884.99 g/mol, XLogP of 6.72, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R)-2-[(2S,4S)-2-[17-[2-[(2S)-1-[(3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-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]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 129108089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).