methyl N-[(1R)-2-[(2S)-2-[5-[6-[(2S,4S)-1-[(2R)-2-formyl-2-(methoxycarbonylamino)-3-methylbutyl]-4-methylpyrrolidin-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

C48H52N8O7 — CID 137427865

About methyl N-[(1R)-2-[(2S)-2-[5-[6-[(2S,4S)-1-[(2R)-2-formyl-2-(methoxycarbonylamino)-3-methylbutyl]-4-methylpyrrolidin-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-[(1R)-2-[(2S)-2-[5-[6-[(2S,4S)-1-[(2R)-2-formyl-2-(methoxycarbonylamino)-3-methylbutyl]-4-methylpyrrolidin-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 137427865) has the molecular formula C48H52N8O7 and a molecular weight of 852.99 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2S)-2-[5-[6-[(2S,4S)-1-[(2R)-2-formyl-2-(methoxycarbonylamino)-3-methylbutyl]-4-methylpyrrolidin-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-[(1R)-2-[(2S)-2-[5-[6-[(2S,4S)-1-[(2R)-2-formyl-2-(methoxycarbonylamino)-3-methylbutyl]-4-methylpyrrolidin-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: 137427865
• Molecular Formula: C48H52N8O7
• Molecular Weight: 852.99 g/mol
• Exact Mass: 852.40
• IUPAC Name: methyl N-[(1R)-2-[(2S)-2-[5-[6-[(2S,4S)-1-[(2R)-2-formyl-2-(methoxycarbonylamino)-3-methylbutyl]-4-methylpyrrolidin-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(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)COc2cc4c(ccc5[nH]c([C@@H]6C[C@H](C)CN6C[C@](C=O)(NC(=O)OC)C(C)C)nc54)cc2-3)[nH]1)c1ccccc1
• InChI: InChI=1S/C48H52N8O7/c1-27(2)48(26-57,54-47(60)62-5)25-55-23-28(3)18-39(55)44-50-36-16-14-30-20-35-33-15-13-31(19-32(33)24-63-40(35)21-34(30)42(36)52-44)37-22-49-43(51-37)38-12-9-17-56(38)45(58)41(53-46(59)61-4)29-10-7-6-8-11-29/h6-8,10-11,13-16,19-22,26-28,38-39,41H,9,12,17-18,23-25H2,1-5H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)/t28-,38-,39-,41+,48+/m0/s1
• InChIKey: AZZKDWFEDGCOJK-ZMTUPWPASA-N
• XLogP: 7.76
• TPSA: 183.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.99
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[(2S)-2-[5-[6-[(2S,4S)-1-[(2R)-2-formyl-2-(methoxycarbonylamino)-3-methylbutyl]-4-methylpyrrolidin-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-[(1R)-2-[(2S)-2-[5-[6-[(2S,4S)-1-[(2R)-2-formyl-2-(methoxycarbonylamino)-3-methylbutyl]-4-methylpyrrolidin-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 137427865) is methyl N-[(1R)-2-[(2S)-2-[5-[6-[(2S,4S)-1-[(2R)-2-formyl-2-(methoxycarbonylamino)-3-methylbutyl]-4-methylpyrrolidin-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-[(1R)-2-[(2S)-2-[5-[6-[(2S,4S)-1-[(2R)-2-formyl-2-(methoxycarbonylamino)-3-methylbutyl]-4-methylpyrrolidin-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-[(1R)-2-[(2S)-2-[5-[6-[(2S,4S)-1-[(2R)-2-formyl-2-(methoxycarbonylamino)-3-methylbutyl]-4-methylpyrrolidin-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(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)COc2cc4c(ccc5[nH]c([C@@H]6C[C@H](C)CN6C[C@](C=O)(NC(=O)OC)C(C)C)nc54)cc2-3)[nH]1)c1ccccc1.

What is the InChIKey of methyl N-[(1R)-2-[(2S)-2-[5-[6-[(2S,4S)-1-[(2R)-2-formyl-2-(methoxycarbonylamino)-3-methylbutyl]-4-methylpyrrolidin-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 AZZKDWFEDGCOJK-ZMTUPWPASA-N. The full InChI is InChI=1S/C48H52N8O7/c1-27(2)48(26-57,54-47(60)62-5)25-55-23-28(3)18-39(55)44-50-36-16-14-30-20-35-33-15-13-31(19-32(33)24-63-40(35)21-34(30)42(36)52-44)37-22-49-43(51-37)38-12-9-17-56(38)45(58)41(53-46(59)61-4)29-10-7-6-8-11-29/h6-8,10-11,13-16,19-22,26-28,38-39,41H,9,12,17-18,23-25H2,1-5H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)/t28-,38-,39-,41+,48+/m0/s1.

What are the key properties of methyl N-[(1R)-2-[(2S)-2-[5-[6-[(2S,4S)-1-[(2R)-2-formyl-2-(methoxycarbonylamino)-3-methylbutyl]-4-methylpyrrolidin-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-[(1R)-2-[(2S)-2-[5-[6-[(2S,4S)-1-[(2R)-2-formyl-2-(methoxycarbonylamino)-3-methylbutyl]-4-methylpyrrolidin-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 852.99 g/mol, XLogP of 7.76, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R)-2-[(2S)-2-[5-[6-[(2S,4S)-1-[(2R)-2-formyl-2-(methoxycarbonylamino)-3-methylbutyl]-4-methylpyrrolidin-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 137427865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).