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

C47H52N8O8 — CID 118312113

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

methyl N-[(1R)-2-[(2S)-2-[17-[2-[(2S,4S)-1-[(2S,3R)-3-methoxy-2-(methoxyamino)butanoyl]-4-(methoxymethyl)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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 118312113) has the molecular formula C47H52N8O8 and a molecular weight of 856.98 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2S)-2-[17-[2-[(2S,4S)-1-[(2S,3R)-3-methoxy-2-(methoxyamino)butanoyl]-4-(methoxymethyl)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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R)-2-[(2S)-2-[17-[2-[(2S,4S)-1-[(2S,3R)-3-methoxy-2-(methoxyamino)butanoyl]-4-(methoxymethyl)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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 118312113
• Molecular Formula: C47H52N8O8
• Molecular Weight: 856.98 g/mol
• Exact Mass: 856.39
• IUPAC Name: methyl N-[(1R)-2-[(2S)-2-[17-[2-[(2S,4S)-1-[(2S,3R)-3-methoxy-2-(methoxyamino)butanoyl]-4-(methoxymethyl)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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: COC[C@H]1C[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c(ccc6[nH]c([C@@H]7CCCN7C(=O)[C@H](NC(=O)OC)c7ccccc7)nc65)cc3-4)[nH]2)N(C(=O)[C@@H](NOC)[C@@H](C)OC)C1
• InChI: InChI=1S/C47H52N8O8/c1-26(60-3)40(53-62-5)45(56)55-23-27(24-59-2)18-38(55)43-48-22-36(50-43)30-13-15-32-31(19-30)25-63-39-21-33-29(20-34(32)39)14-16-35-42(33)51-44(49-35)37-12-9-17-54(37)46(57)41(52-47(58)61-4)28-10-7-6-8-11-28/h6-8,10-11,13-16,19-22,26-27,37-38,40-41,53H,9,12,17-18,23-25H2,1-5H3,(H,48,50)(H,49,51)(H,52,58)/t26-,27+,37+,38+,40+,41-/m1/s1
• InChIKey: BKAKKFLQCYJVAB-FWTWSYJPSA-N
• XLogP: 6.52
• TPSA: 185.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	856.98
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl N-[(1R)-2-[(2S)-2-[17-[2-[(2S,4S)-1-[(2S,3R)-3-methoxy-2-(methoxyamino)butanoyl]-4-(methoxymethyl)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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 118312113) is methyl N-[(1R)-2-[(2S)-2-[17-[2-[(2S,4S)-1-[(2S,3R)-3-methoxy-2-(methoxyamino)butanoyl]-4-(methoxymethyl)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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

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

The canonical SMILES for methyl N-[(1R)-2-[(2S)-2-[17-[2-[(2S,4S)-1-[(2S,3R)-3-methoxy-2-(methoxyamino)butanoyl]-4-(methoxymethyl)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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC[C@H]1C[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c(ccc6[nH]c([C@@H]7CCCN7C(=O)[C@H](NC(=O)OC)c7ccccc7)nc65)cc3-4)[nH]2)N(C(=O)[C@@H](NOC)[C@@H](C)OC)C1.

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

The InChIKey is BKAKKFLQCYJVAB-FWTWSYJPSA-N. The full InChI is InChI=1S/C47H52N8O8/c1-26(60-3)40(53-62-5)45(56)55-23-27(24-59-2)18-38(55)43-48-22-36(50-43)30-13-15-32-31(19-30)25-63-39-21-33-29(20-34(32)39)14-16-35-42(33)51-44(49-35)37-12-9-17-54(37)46(57)41(52-47(58)61-4)28-10-7-6-8-11-28/h6-8,10-11,13-16,19-22,26-27,37-38,40-41,53H,9,12,17-18,23-25H2,1-5H3,(H,48,50)(H,49,51)(H,52,58)/t26-,27+,37+,38+,40+,41-/m1/s1.

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

methyl N-[(1R)-2-[(2S)-2-[17-[2-[(2S,4S)-1-[(2S,3R)-3-methoxy-2-(methoxyamino)butanoyl]-4-(methoxymethyl)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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 856.98 g/mol, XLogP of 6.52, 13 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)-2-[17-[2-[(2S,4S)-1-[(2S,3R)-3-methoxy-2-(methoxyamino)butanoyl]-4-(methoxymethyl)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]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 118312113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).