2-[(1R,4S,8R,10S,13S,16S,34R)-13-butan-2-yl-34-[(2S)-butan-2-yl]-21-[3-(2,5-dioxopyrrol-1-yl)-2-oxopropyl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetic acid

C48H60N8O14S — CID 160740083

About 2-[(1R,4S,8R,10S,13S,16S,34R)-13-butan-2-yl-34-[(2S)-butan-2-yl]-21-[3-(2,5-dioxopyrrol-1-yl)-2-oxopropyl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetic acid

2-[(1R,4S,8R,10S,13S,16S,34R)-13-butan-2-yl-34-[(2S)-butan-2-yl]-21-[3-(2,5-dioxopyrrol-1-yl)-2-oxopropyl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetic acid (PubChem CID 160740083) has the molecular formula C48H60N8O14S and a molecular weight of 1005.12 g/mol. Its IUPAC name is 2-[(1R,4S,8R,10S,13S,16S,34R)-13-butan-2-yl-34-[(2S)-butan-2-yl]-21-[3-(2,5-dioxopyrrol-1-yl)-2-oxopropyl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(1R,4S,8R,10S,13S,16S,34R)-13-butan-2-yl-34-[(2S)-butan-2-yl]-21-[3-(2,5-dioxopyrrol-1-yl)-2-oxopropyl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetic acid
• PubChem CID: 160740083
• Molecular Formula: C48H60N8O14S
• Molecular Weight: 1005.12 g/mol
• Exact Mass: 1004.39
• IUPAC Name: 2-[(1R,4S,8R,10S,13S,16S,34R)-13-butan-2-yl-34-[(2S)-butan-2-yl]-21-[3-(2,5-dioxopyrrol-1-yl)-2-oxopropyl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetic acid
• SMILES: CCC(C)[C@@H]1NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CC(=O)O)CC(=O)[C@@H]2CSc3[nH]c4ccc(CC(=O)CN5C(=O)C=CC5=O)cc4c3C[C@@H](CC1=O)C(=O)NCC(=O)N[C@H]([C@@H](C)CC)C(=O)NCC(=O)N2
• InChI: InChI=1S/C48H60N8O14S/c1-5-23(3)42-36(60)14-26-13-31-30-12-25(11-28(57)21-56-39(63)9-10-40(56)64)7-8-32(30)52-47(31)71-22-33(51-37(61)18-50-46(69)43(24(4)6-2)53-38(62)19-49-44(26)67)35(59)15-27(16-41(65)66)48(70)55-20-29(58)17-34(55)45(68)54-42/h7-10,12,23-24,26-27,29,33-34,42-43,52,58H,5-6,11,13-22H2,1-4H3,(H,49,67)(H,50,69)(H,51,61)(H,53,62)(H,54,68)(H,65,66)/t23?,24-,26-,27-,29+,33-,34-,42-,43+/m0/s1
• InChIKey: BXSVDFAGQYMXKL-JUUCCNPXSA-N
• XLogP: -0.77
• TPSA: 327.72 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1005.12
LogP ≤ 5	-0.77
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4S,8R,10S,13S,16S,34R)-13-butan-2-yl-34-[(2S)-butan-2-yl]-21-[3-(2,5-dioxopyrrol-1-yl)-2-oxopropyl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetic acid?

The IUPAC name of 2-[(1R,4S,8R,10S,13S,16S,34R)-13-butan-2-yl-34-[(2S)-butan-2-yl]-21-[3-(2,5-dioxopyrrol-1-yl)-2-oxopropyl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetic acid (CID 160740083) is 2-[(1R,4S,8R,10S,13S,16S,34R)-13-butan-2-yl-34-[(2S)-butan-2-yl]-21-[3-(2,5-dioxopyrrol-1-yl)-2-oxopropyl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetic acid.

What is the SMILES notation for 2-[(1R,4S,8R,10S,13S,16S,34R)-13-butan-2-yl-34-[(2S)-butan-2-yl]-21-[3-(2,5-dioxopyrrol-1-yl)-2-oxopropyl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetic acid?

The canonical SMILES for 2-[(1R,4S,8R,10S,13S,16S,34R)-13-butan-2-yl-34-[(2S)-butan-2-yl]-21-[3-(2,5-dioxopyrrol-1-yl)-2-oxopropyl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetic acid is CCC(C)[C@@H]1NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CC(=O)O)CC(=O)[C@@H]2CSc3[nH]c4ccc(CC(=O)CN5C(=O)C=CC5=O)cc4c3C[C@@H](CC1=O)C(=O)NCC(=O)N[C@H]([C@@H](C)CC)C(=O)NCC(=O)N2.

What is the InChIKey of 2-[(1R,4S,8R,10S,13S,16S,34R)-13-butan-2-yl-34-[(2S)-butan-2-yl]-21-[3-(2,5-dioxopyrrol-1-yl)-2-oxopropyl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetic acid?

The InChIKey is BXSVDFAGQYMXKL-JUUCCNPXSA-N. The full InChI is InChI=1S/C48H60N8O14S/c1-5-23(3)42-36(60)14-26-13-31-30-12-25(11-28(57)21-56-39(63)9-10-40(56)64)7-8-32(30)52-47(31)71-22-33(51-37(61)18-50-46(69)43(24(4)6-2)53-38(62)19-49-44(26)67)35(59)15-27(16-41(65)66)48(70)55-20-29(58)17-34(55)45(68)54-42/h7-10,12,23-24,26-27,29,33-34,42-43,52,58H,5-6,11,13-22H2,1-4H3,(H,49,67)(H,50,69)(H,51,61)(H,53,62)(H,54,68)(H,65,66)/t23?,24-,26-,27-,29+,33-,34-,42-,43+/m0/s1.

What are the key properties of 2-[(1R,4S,8R,10S,13S,16S,34R)-13-butan-2-yl-34-[(2S)-butan-2-yl]-21-[3-(2,5-dioxopyrrol-1-yl)-2-oxopropyl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetic acid?

2-[(1R,4S,8R,10S,13S,16S,34R)-13-butan-2-yl-34-[(2S)-butan-2-yl]-21-[3-(2,5-dioxopyrrol-1-yl)-2-oxopropyl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetic acid has a molecular weight of 1005.12 g/mol, XLogP of -0.77, 10 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,4S,8R,10S,13S,16S,34R)-13-butan-2-yl-34-[(2S)-butan-2-yl]-21-[3-(2,5-dioxopyrrol-1-yl)-2-oxopropyl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetic acid is sourced from PubChem (CID 160740083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).