methyl N-[(3S)-1-[(2S,4S)-2-[5-[6-[(2S)-1-[(3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-(methoxymethyl)pyrrolidin-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]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate

C48H60N8O8 — CID 139299564

About methyl N-[(3S)-1-[(2S,4S)-2-[5-[6-[(2S)-1-[(3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-(methoxymethyl)pyrrolidin-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]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate

methyl N-[(3S)-1-[(2S,4S)-2-[5-[6-[(2S)-1-[(3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-(methoxymethyl)pyrrolidin-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]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 139299564) has the molecular formula C48H60N8O8 and a molecular weight of 877.06 g/mol. Its IUPAC name is methyl N-[(3S)-1-[(2S,4S)-2-[5-[6-[(2S)-1-[(3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-(methoxymethyl)pyrrolidin-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]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(3S)-1-[(2S,4S)-2-[5-[6-[(2S)-1-[(3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-(methoxymethyl)pyrrolidin-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]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 139299564
• Molecular Formula: C48H60N8O8
• Molecular Weight: 877.06 g/mol
• Exact Mass: 876.45
• IUPAC Name: methyl N-[(3S)-1-[(2S,4S)-2-[5-[6-[(2S)-1-[(3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-(methoxymethyl)pyrrolidin-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]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CC[C@H](C)C(NC(=O)OC)C(=O)N1C[C@@H](C)C[C@H]1c1ncc(-c2ccc3c(c2)COc2cc4c(ccc5[nH]c([C@@H]6CC(COC)CN6C(=O)C(NC(=O)OC)[C@@H](C)CC)nc54)cc2-3)[nH]1
• InChI: InChI=1S/C48H60N8O8/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/h11-14,17-20,25-28,37-38,40-41H,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?/m0/s1
• InChIKey: IKOWBCLOWSXGJR-PNJOTXJKSA-N
• XLogP: 7.65
• TPSA: 193.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.06
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(3S)-1-[(2S,4S)-2-[5-[6-[(2S)-1-[(3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-(methoxymethyl)pyrrolidin-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]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of methyl N-[(3S)-1-[(2S,4S)-2-[5-[6-[(2S)-1-[(3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-(methoxymethyl)pyrrolidin-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]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate (CID 139299564) is methyl N-[(3S)-1-[(2S,4S)-2-[5-[6-[(2S)-1-[(3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-(methoxymethyl)pyrrolidin-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]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(3S)-1-[(2S,4S)-2-[5-[6-[(2S)-1-[(3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-(methoxymethyl)pyrrolidin-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]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for methyl N-[(3S)-1-[(2S,4S)-2-[5-[6-[(2S)-1-[(3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-(methoxymethyl)pyrrolidin-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]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate is CC[C@H](C)C(NC(=O)OC)C(=O)N1C[C@@H](C)C[C@H]1c1ncc(-c2ccc3c(c2)COc2cc4c(ccc5[nH]c([C@@H]6CC(COC)CN6C(=O)C(NC(=O)OC)[C@@H](C)CC)nc54)cc2-3)[nH]1.

What is the InChIKey of methyl N-[(3S)-1-[(2S,4S)-2-[5-[6-[(2S)-1-[(3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-(methoxymethyl)pyrrolidin-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]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is IKOWBCLOWSXGJR-PNJOTXJKSA-N. The full InChI is InChI=1S/C48H60N8O8/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/h11-14,17-20,25-28,37-38,40-41H,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?/m0/s1.

What are the key properties of methyl N-[(3S)-1-[(2S,4S)-2-[5-[6-[(2S)-1-[(3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-(methoxymethyl)pyrrolidin-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]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?

methyl N-[(3S)-1-[(2S,4S)-2-[5-[6-[(2S)-1-[(3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-(methoxymethyl)pyrrolidin-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]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 877.06 g/mol, XLogP of 7.65, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(3S)-1-[(2S,4S)-2-[5-[6-[(2S)-1-[(3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]-4-(methoxymethyl)pyrrolidin-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]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 139299564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).