methyl N-[(1R)-2-[(2S)-2-[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),5,11,14(19),15,17-octaen-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C46H50N8O7 — CID 67683485

About methyl N-[(1R)-2-[(2S)-2-[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),5,11,14(19),15,17-octaen-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[(2S)-2-[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),5,11,14(19),15,17-octaen-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 67683485) has the molecular formula C46H50N8O7 and a molecular weight of 826.96 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2S)-2-[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),5,11,14(19),15,17-octaen-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R)-2-[(2S)-2-[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),5,11,14(19),15,17-octaen-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 67683485
• Molecular Formula: C46H50N8O7
• Molecular Weight: 826.96 g/mol
• Exact Mass: 826.38
• IUPAC Name: methyl N-[(1R)-2-[(2S)-2-[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),5,11,14(19),15,17-octaen-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)COc2cc4c(cc2-3)CCc2[nH]c([C@@H]3CCCN3C(=O)[C@H](NC(=O)OC)c3ccccc3)nc2-4)[nH]1)C(C)C
• InChI: InChI=1S/C46H50N8O7/c1-25(2)38(51-45(57)59-3)43(55)53-18-8-12-35(53)41-47-23-34(49-41)28-14-16-30-29(20-28)24-61-37-22-31-27(21-32(30)37)15-17-33-40(31)50-42(48-33)36-13-9-19-54(36)44(56)39(52-46(58)60-4)26-10-6-5-7-11-26/h5-7,10-11,14,16,20-23,25,35-36,38-39H,8-9,12-13,15,17-19,24H2,1-4H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58)/t35-,36-,38-,39+/m0/s1
• InChIKey: HSHCKEGBJOFKPJ-HXSJKTFTSA-N
• XLogP: 6.93
• TPSA: 183.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.96
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[(2S)-2-[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),5,11,14(19),15,17-octaen-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[(1R)-2-[(2S)-2-[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),5,11,14(19),15,17-octaen-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 67683485) is methyl N-[(1R)-2-[(2S)-2-[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),5,11,14(19),15,17-octaen-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[(1R)-2-[(2S)-2-[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),5,11,14(19),15,17-octaen-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[(1R)-2-[(2S)-2-[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),5,11,14(19),15,17-octaen-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)COc2cc4c(cc2-3)CCc2[nH]c([C@@H]3CCCN3C(=O)[C@H](NC(=O)OC)c3ccccc3)nc2-4)[nH]1)C(C)C.

What is the InChIKey of methyl N-[(1R)-2-[(2S)-2-[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),5,11,14(19),15,17-octaen-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is HSHCKEGBJOFKPJ-HXSJKTFTSA-N. The full InChI is InChI=1S/C46H50N8O7/c1-25(2)38(51-45(57)59-3)43(55)53-18-8-12-35(53)41-47-23-34(49-41)28-14-16-30-29(20-28)24-61-37-22-31-27(21-32(30)37)15-17-33-40(31)50-42(48-33)36-13-9-19-54(36)44(56)39(52-46(58)60-4)26-10-6-5-7-11-26/h5-7,10-11,14,16,20-23,25,35-36,38-39H,8-9,12-13,15,17-19,24H2,1-4H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58)/t35-,36-,38-,39+/m0/s1.

What are the key properties of methyl N-[(1R)-2-[(2S)-2-[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),5,11,14(19),15,17-octaen-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

methyl N-[(1R)-2-[(2S)-2-[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),5,11,14(19),15,17-octaen-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 826.96 g/mol, XLogP of 6.93, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R)-2-[(2S)-2-[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),5,11,14(19),15,17-octaen-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 67683485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).