[(2S)-1-[(2S,4S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-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-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid

C47H56N8O8 — CID 121295063

About [(2S)-1-[(2S,4S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-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-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid

[(2S)-1-[(2S,4S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-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-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid (PubChem CID 121295063) has the molecular formula C47H56N8O8 and a molecular weight of 861.01 g/mol. Its IUPAC name is [(2S)-1-[(2S,4S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-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-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[(2S,4S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-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-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
• PubChem CID: 121295063
• Molecular Formula: C47H56N8O8
• Molecular Weight: 861.01 g/mol
• Exact Mass: 860.42
• IUPAC Name: [(2S)-1-[(2S,4S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-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-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
• SMILES: COC(=O)N[C@H](C(=O)N1[C@@H](C)CC[C@H]1c1ncc(-c2ccc3c(c2)COc2cc4c(ccc5[nH]c([C@@H]6C[C@H](C)CN6C(=O)[C@H](C(C)C)N(C)C(=O)O)nc54)cc2-3)[nH]1)C1CCOCC1
• InChI: InChI=1S/C47H56N8O8/c1-24(2)41(53(5)47(59)60)45(57)54-22-25(3)17-37(54)43-49-34-11-9-28-19-33-31-10-8-29(18-30(31)23-63-38(33)20-32(28)40(34)51-43)35-21-48-42(50-35)36-12-7-26(4)55(36)44(56)39(52-46(58)61-6)27-13-15-62-16-14-27/h8-11,18-21,24-27,36-37,39,41H,7,12-17,22-23H2,1-6H3,(H,48,50)(H,49,51)(H,52,58)(H,59,60)/t25-,26-,36-,37-,39-,41-/m0/s1
• InChIKey: SXAQCESWCQEIKH-HSVWTARUSA-N
• XLogP: 7.41
• TPSA: 195.31 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	861.01
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [(2S)-1-[(2S,4S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-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-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid (CID 121295063) is [(2S)-1-[(2S,4S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-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-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid.

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

The canonical SMILES for [(2S)-1-[(2S,4S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-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-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid is COC(=O)N[C@H](C(=O)N1[C@@H](C)CC[C@H]1c1ncc(-c2ccc3c(c2)COc2cc4c(ccc5[nH]c([C@@H]6C[C@H](C)CN6C(=O)[C@H](C(C)C)N(C)C(=O)O)nc54)cc2-3)[nH]1)C1CCOCC1.

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

The InChIKey is SXAQCESWCQEIKH-HSVWTARUSA-N. The full InChI is InChI=1S/C47H56N8O8/c1-24(2)41(53(5)47(59)60)45(57)54-22-25(3)17-37(54)43-49-34-11-9-28-19-33-31-10-8-29(18-30(31)23-63-38(33)20-32(28)40(34)51-43)35-21-48-42(50-35)36-12-7-26(4)55(36)44(56)39(52-46(58)61-6)27-13-15-62-16-14-27/h8-11,18-21,24-27,36-37,39,41H,7,12-17,22-23H2,1-6H3,(H,48,50)(H,49,51)(H,52,58)(H,59,60)/t25-,26-,36-,37-,39-,41-/m0/s1.

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

[(2S)-1-[(2S,4S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-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-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid has a molecular weight of 861.01 g/mol, XLogP of 7.41, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2S,4S)-2-[17-[2-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-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-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 121295063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).