methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(4S)-1-[2-cyclohexyl-2-(methoxycarbonylamino)acetyl]-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C48H58N8O7 — CID 155196211

About methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(4S)-1-[2-cyclohexyl-2-(methoxycarbonylamino)acetyl]-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(4S)-1-[2-cyclohexyl-2-(methoxycarbonylamino)acetyl]-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 155196211) has the molecular formula C48H58N8O7 and a molecular weight of 859.04 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(4S)-1-[2-cyclohexyl-2-(methoxycarbonylamino)acetyl]-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(4S)-1-[2-cyclohexyl-2-(methoxycarbonylamino)acetyl]-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 155196211
• Molecular Formula: C48H58N8O7
• Molecular Weight: 859.04 g/mol
• Exact Mass: 858.44
• IUPAC Name: methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(4S)-1-[2-cyclohexyl-2-(methoxycarbonylamino)acetyl]-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)NC(C(=O)N1C[C@@H](C)CC1c1ncc(-c2ccc3c(c2)COc2cc4c(ccc5[nH]c([C@@H]6CC[C@H](C)N6C(=O)[C@@H](NC(=O)OC)C(C)C)nc54)cc2-3)[nH]1)C1CCCCC1
• InChI: InChI=1S/C48H58N8O7/c1-25(2)40(53-47(59)61-5)46(58)56-27(4)12-17-37(56)44-50-35-16-14-29-20-34-32-15-13-30(19-31(32)24-63-39(34)21-33(29)42(35)52-44)36-22-49-43(51-36)38-18-26(3)23-55(38)45(57)41(54-48(60)62-6)28-10-8-7-9-11-28/h13-16,19-22,25-28,37-38,40-41H,7-12,17-18,23-24H2,1-6H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)/t26-,27-,37-,38?,40-,41?/m0/s1
• InChIKey: VYUBARMFIYVBDS-JPONBOIBSA-N
• XLogP: 8.31
• TPSA: 183.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.04
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(4S)-1-[2-cyclohexyl-2-(methoxycarbonylamino)acetyl]-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(4S)-1-[2-cyclohexyl-2-(methoxycarbonylamino)acetyl]-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 155196211) is methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(4S)-1-[2-cyclohexyl-2-(methoxycarbonylamino)acetyl]-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(4S)-1-[2-cyclohexyl-2-(methoxycarbonylamino)acetyl]-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(4S)-1-[2-cyclohexyl-2-(methoxycarbonylamino)acetyl]-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1C[C@@H](C)CC1c1ncc(-c2ccc3c(c2)COc2cc4c(ccc5[nH]c([C@@H]6CC[C@H](C)N6C(=O)[C@@H](NC(=O)OC)C(C)C)nc54)cc2-3)[nH]1)C1CCCCC1.

What is the InChIKey of methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(4S)-1-[2-cyclohexyl-2-(methoxycarbonylamino)acetyl]-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is VYUBARMFIYVBDS-JPONBOIBSA-N. The full InChI is InChI=1S/C48H58N8O7/c1-25(2)40(53-47(59)61-5)46(58)56-27(4)12-17-37(56)44-50-35-16-14-29-20-34-32-15-13-30(19-31(32)24-63-39(34)21-33(29)42(35)52-44)36-22-49-43(51-36)38-18-26(3)23-55(38)45(57)41(54-48(60)62-6)28-10-8-7-9-11-28/h13-16,19-22,25-28,37-38,40-41H,7-12,17-18,23-24H2,1-6H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)/t26-,27-,37-,38?,40-,41?/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(4S)-1-[2-cyclohexyl-2-(methoxycarbonylamino)acetyl]-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(4S)-1-[2-cyclohexyl-2-(methoxycarbonylamino)acetyl]-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 859.04 g/mol, XLogP of 8.31, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(4S)-1-[2-cyclohexyl-2-(methoxycarbonylamino)acetyl]-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]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 155196211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).