methyl N-[(1R)-2-[[(1S)-1-[17-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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]ethyl]-propylamino]-2-oxo-1-phenylethyl]carbamate

C47H52N8O7 — CID 139476332

About methyl N-[(1R)-2-[[(1S)-1-[17-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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]ethyl]-propylamino]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[[(1S)-1-[17-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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]ethyl]-propylamino]-2-oxo-1-phenylethyl]carbamate (PubChem CID 139476332) has the molecular formula C47H52N8O7 and a molecular weight of 840.98 g/mol. Its IUPAC name is methyl N-[(1R)-2-[[(1S)-1-[17-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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]ethyl]-propylamino]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R)-2-[[(1S)-1-[17-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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]ethyl]-propylamino]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 139476332
• Molecular Formula: C47H52N8O7
• Molecular Weight: 840.98 g/mol
• Exact Mass: 840.40
• IUPAC Name: methyl N-[(1R)-2-[[(1S)-1-[17-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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]ethyl]-propylamino]-2-oxo-1-phenylethyl]carbamate
• SMILES: CCCN(C(=O)[C@H](NC(=O)OC)c1ccccc1)[C@@H](C)c1nc2c(ccc3cc4c(cc32)OCc2cc(-c3cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)ccc2-4)[nH]1
• InChI: InChI=1S/C47H52N8O7/c1-7-19-54(45(57)40(53-47(59)61-6)28-12-9-8-10-13-28)27(4)42-49-35-18-16-29-22-34-32-17-15-30(21-31(32)25-62-38(34)23-33(29)41(35)51-42)36-24-48-43(50-36)37-14-11-20-55(37)44(56)39(26(2)3)52-46(58)60-5/h8-10,12-13,15-18,21-24,26-27,37,39-40H,7,11,14,19-20,25H2,1-6H3,(H,48,50)(H,49,51)(H,52,58)(H,53,59)/t27-,37-,39-,40+/m0/s1
• InChIKey: VOTBYRSPSSZFKN-BUGVWMCDSA-N
• XLogP: 8.11
• TPSA: 183.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.98
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[[(1S)-1-[17-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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]ethyl]-propylamino]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[(1R)-2-[[(1S)-1-[17-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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]ethyl]-propylamino]-2-oxo-1-phenylethyl]carbamate (CID 139476332) is methyl N-[(1R)-2-[[(1S)-1-[17-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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]ethyl]-propylamino]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[(1R)-2-[[(1S)-1-[17-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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]ethyl]-propylamino]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[(1R)-2-[[(1S)-1-[17-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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]ethyl]-propylamino]-2-oxo-1-phenylethyl]carbamate is CCCN(C(=O)[C@H](NC(=O)OC)c1ccccc1)[C@@H](C)c1nc2c(ccc3cc4c(cc32)OCc2cc(-c3cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)ccc2-4)[nH]1.

What is the InChIKey of methyl N-[(1R)-2-[[(1S)-1-[17-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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]ethyl]-propylamino]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is VOTBYRSPSSZFKN-BUGVWMCDSA-N. The full InChI is InChI=1S/C47H52N8O7/c1-7-19-54(45(57)40(53-47(59)61-6)28-12-9-8-10-13-28)27(4)42-49-35-18-16-29-22-34-32-17-15-30(21-31(32)25-62-38(34)23-33(29)41(35)51-42)36-24-48-43(50-36)37-14-11-20-55(37)44(56)39(26(2)3)52-46(58)60-5/h8-10,12-13,15-18,21-24,26-27,37,39-40H,7,11,14,19-20,25H2,1-6H3,(H,48,50)(H,49,51)(H,52,58)(H,53,59)/t27-,37-,39-,40+/m0/s1.

What are the key properties of methyl N-[(1R)-2-[[(1S)-1-[17-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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]ethyl]-propylamino]-2-oxo-1-phenylethyl]carbamate?

methyl N-[(1R)-2-[[(1S)-1-[17-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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]ethyl]-propylamino]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 840.98 g/mol, XLogP of 8.11, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R)-2-[[(1S)-1-[17-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]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]ethyl]-propylamino]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 139476332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).