methyl N-[1-hydroxy-1-[(2S)-2-[17-[2-[(4S)-1-[2-(methoxycarbonylamino)-3-methylpentanoyl]-4-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-methylpentan-2-yl]carbamate

C48H62N8O8 — CID 134594098

About methyl N-[1-hydroxy-1-[(2S)-2-[17-[2-[(4S)-1-[2-(methoxycarbonylamino)-3-methylpentanoyl]-4-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-methylpentan-2-yl]carbamate

methyl N-[1-hydroxy-1-[(2S)-2-[17-[2-[(4S)-1-[2-(methoxycarbonylamino)-3-methylpentanoyl]-4-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-methylpentan-2-yl]carbamate (PubChem CID 134594098) has the molecular formula C48H62N8O8 and a molecular weight of 879.07 g/mol. Its IUPAC name is methyl N-[1-hydroxy-1-[(2S)-2-[17-[2-[(4S)-1-[2-(methoxycarbonylamino)-3-methylpentanoyl]-4-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-methylpentan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-hydroxy-1-[(2S)-2-[17-[2-[(4S)-1-[2-(methoxycarbonylamino)-3-methylpentanoyl]-4-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-methylpentan-2-yl]carbamate
• PubChem CID: 134594098
• Molecular Formula: C48H62N8O8
• Molecular Weight: 879.07 g/mol
• Exact Mass: 878.47
• IUPAC Name: methyl N-[1-hydroxy-1-[(2S)-2-[17-[2-[(4S)-1-[2-(methoxycarbonylamino)-3-methylpentanoyl]-4-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-methylpentan-2-yl]carbamate
• SMILES: CCC(C)C(NC(=O)OC)C(=O)N1C[C@@H](C)CC1c1ncc(-c2ccc3c(c2)COc2cc4c(ccc5[nH]c([C@@H]6CC(COC)CN6C(O)C(NC(=O)OC)C(C)CC)nc54)cc2-3)[nH]1
• InChI: InChI=1S/C48H62N8O8/c1-9-26(4)40(53-47(59)62-7)45(57)55-21-25(3)15-37(55)43-49-20-36(51-43)30-11-13-32-31(17-30)24-64-39-19-33-29(18-34(32)39)12-14-35-42(33)52-44(50-35)38-16-28(23-61-6)22-56(38)46(58)41(27(5)10-2)54-48(60)63-8/h11-14,17-20,25-28,37-38,40-41,46,58H,9-10,15-16,21-24H2,1-8H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)/t25-,26?,27?,28?,37?,38-,40?,41?,46?/m0/s1
• InChIKey: LKIKROLOJHKISJ-NKKHFUQZSA-N
• XLogP: 7.44
• TPSA: 196.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	879.07
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-hydroxy-1-[(2S)-2-[17-[2-[(4S)-1-[2-(methoxycarbonylamino)-3-methylpentanoyl]-4-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-methylpentan-2-yl]carbamate?

The IUPAC name of methyl N-[1-hydroxy-1-[(2S)-2-[17-[2-[(4S)-1-[2-(methoxycarbonylamino)-3-methylpentanoyl]-4-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-methylpentan-2-yl]carbamate (CID 134594098) is methyl N-[1-hydroxy-1-[(2S)-2-[17-[2-[(4S)-1-[2-(methoxycarbonylamino)-3-methylpentanoyl]-4-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-methylpentan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-hydroxy-1-[(2S)-2-[17-[2-[(4S)-1-[2-(methoxycarbonylamino)-3-methylpentanoyl]-4-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-methylpentan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-hydroxy-1-[(2S)-2-[17-[2-[(4S)-1-[2-(methoxycarbonylamino)-3-methylpentanoyl]-4-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-methylpentan-2-yl]carbamate is CCC(C)C(NC(=O)OC)C(=O)N1C[C@@H](C)CC1c1ncc(-c2ccc3c(c2)COc2cc4c(ccc5[nH]c([C@@H]6CC(COC)CN6C(O)C(NC(=O)OC)C(C)CC)nc54)cc2-3)[nH]1.

What is the InChIKey of methyl N-[1-hydroxy-1-[(2S)-2-[17-[2-[(4S)-1-[2-(methoxycarbonylamino)-3-methylpentanoyl]-4-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-methylpentan-2-yl]carbamate?

The InChIKey is LKIKROLOJHKISJ-NKKHFUQZSA-N. The full InChI is InChI=1S/C48H62N8O8/c1-9-26(4)40(53-47(59)62-7)45(57)55-21-25(3)15-37(55)43-49-20-36(51-43)30-11-13-32-31(17-30)24-64-39-19-33-29(18-34(32)39)12-14-35-42(33)52-44(50-35)38-16-28(23-61-6)22-56(38)46(58)41(27(5)10-2)54-48(60)63-8/h11-14,17-20,25-28,37-38,40-41,46,58H,9-10,15-16,21-24H2,1-8H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)/t25-,26?,27?,28?,37?,38-,40?,41?,46?/m0/s1.

What are the key properties of methyl N-[1-hydroxy-1-[(2S)-2-[17-[2-[(4S)-1-[2-(methoxycarbonylamino)-3-methylpentanoyl]-4-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-methylpentan-2-yl]carbamate?

methyl N-[1-hydroxy-1-[(2S)-2-[17-[2-[(4S)-1-[2-(methoxycarbonylamino)-3-methylpentanoyl]-4-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-methylpentan-2-yl]carbamate has a molecular weight of 879.07 g/mol, XLogP of 7.44, 14 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-hydroxy-1-[(2S)-2-[17-[2-[(4S)-1-[2-(methoxycarbonylamino)-3-methylpentanoyl]-4-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-methylpentan-2-yl]carbamate is sourced from PubChem (CID 134594098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).