methyl N-[(2S)-1-[(2S,4S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]-5-methylpyrrolidin-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]-3-methyl-1-oxobutan-2-yl]carbamate

C46H58N8O8 — CID 129252999

About methyl N-[(2S)-1-[(2S,4S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]-5-methylpyrrolidin-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]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S,4S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]-5-methylpyrrolidin-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]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 129252999) has the molecular formula C46H58N8O8 and a molecular weight of 851.02 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,4S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]-5-methylpyrrolidin-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]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S,4S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]-5-methylpyrrolidin-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]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 129252999
• Molecular Formula: C46H58N8O8
• Molecular Weight: 851.02 g/mol
• Exact Mass: 850.44
• IUPAC Name: methyl N-[(2S)-1-[(2S,4S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]-5-methylpyrrolidin-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]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC[C@H]1C[C@@H](c2nc3c(ccc4cc5c(cc43)OCc3cc(-c4cnc([C@@H]6CC[C@H](C)N6C(=O)[C@@H](NC(O)OC)C(C)C)[nH]4)ccc3-5)[nH]2)N(C(=O)[C@@H](NC(=O)OC)C(C)C)C1
• InChI: InChI=1S/C46H58N8O8/c1-23(2)38(51-45(57)60-7)43(55)53-20-26(21-59-6)15-36(53)42-48-33-13-11-27-17-32-30-12-10-28(16-29(30)22-62-37(32)18-31(27)40(33)50-42)34-19-47-41(49-34)35-14-9-25(5)54(35)44(56)39(24(3)4)52-46(58)61-8/h10-13,16-19,23-26,35-36,38-39,46,52,58H,9,14-15,20-22H2,1-8H3,(H,47,49)(H,48,50)(H,51,57)/t25-,26-,35-,36-,38-,39-,46?/m0/s1
• InChIKey: JALMLVXTHKYMTO-OWDNNWJOSA-N
• XLogP: 6.17
• TPSA: 196.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	851.02
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S,4S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]-5-methylpyrrolidin-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]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S,4S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]-5-methylpyrrolidin-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]-3-methyl-1-oxobutan-2-yl]carbamate (CID 129252999) is methyl N-[(2S)-1-[(2S,4S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]-5-methylpyrrolidin-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]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S,4S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]-5-methylpyrrolidin-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]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S,4S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]-5-methylpyrrolidin-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]-3-methyl-1-oxobutan-2-yl]carbamate is COC[C@H]1C[C@@H](c2nc3c(ccc4cc5c(cc43)OCc3cc(-c4cnc([C@@H]6CC[C@H](C)N6C(=O)[C@@H](NC(O)OC)C(C)C)[nH]4)ccc3-5)[nH]2)N(C(=O)[C@@H](NC(=O)OC)C(C)C)C1.

What is the InChIKey of methyl N-[(2S)-1-[(2S,4S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]-5-methylpyrrolidin-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]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is JALMLVXTHKYMTO-OWDNNWJOSA-N. The full InChI is InChI=1S/C46H58N8O8/c1-23(2)38(51-45(57)60-7)43(55)53-20-26(21-59-6)15-36(53)42-48-33-13-11-27-17-32-30-12-10-28(16-29(30)22-62-37(32)18-31(27)40(33)50-42)34-19-47-41(49-34)35-14-9-25(5)54(35)44(56)39(24(3)4)52-46(58)61-8/h10-13,16-19,23-26,35-36,38-39,46,52,58H,9,14-15,20-22H2,1-8H3,(H,47,49)(H,48,50)(H,51,57)/t25-,26-,35-,36-,38-,39-,46?/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S,4S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]-5-methylpyrrolidin-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]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S,4S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]-5-methylpyrrolidin-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]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 851.02 g/mol, XLogP of 6.17, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S,4S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-[[hydroxy(methoxy)methyl]amino]-3-methylbutanoyl]-5-methylpyrrolidin-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]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 129252999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).