[(1R,3R)-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-1-[4-[[(2R)-1-(7,12,21,26,28,29-hexaoxo-2,4-dithia-8,13,20,25-tetrazatetracyclo[23.2.1.15,8.014,19]nonacosa-14(19),15,17-trien-16-yl)pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentyl] acetate;carbon dioxide

C55H78N8O13S3 — CID 158046245

About [(1R,3R)-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-1-[4-[[(2R)-1-(7,12,21,26,28,29-hexaoxo-2,4-dithia-8,13,20,25-tetrazatetracyclo[23.2.1.15,8.014,19]nonacosa-14(19),15,17-trien-16-yl)pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentyl] acetate;carbon dioxide

[(1R,3R)-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-1-[4-[[(2R)-1-(7,12,21,26,28,29-hexaoxo-2,4-dithia-8,13,20,25-tetrazatetracyclo[23.2.1.15,8.014,19]nonacosa-14(19),15,17-trien-16-yl)pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentyl] acetate;carbon dioxide (PubChem CID 158046245) has the molecular formula C55H78N8O13S3 and a molecular weight of 1155.47 g/mol. Its IUPAC name is [(1R,3R)-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-1-[4-[[(2R)-1-(7,12,21,26,28,29-hexaoxo-2,4-dithia-8,13,20,25-tetrazatetracyclo[23.2.1.15,8.014,19]nonacosa-14(19),15,17-trien-16-yl)pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentyl] acetate;carbon dioxide.

Molecular Properties

• Compound Name: [(1R,3R)-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-1-[4-[[(2R)-1-(7,12,21,26,28,29-hexaoxo-2,4-dithia-8,13,20,25-tetrazatetracyclo[23.2.1.15,8.014,19]nonacosa-14(19),15,17-trien-16-yl)pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentyl] acetate;carbon dioxide
• PubChem CID: 158046245
• Molecular Formula: C55H78N8O13S3
• Molecular Weight: 1155.47 g/mol
• Exact Mass: 1154.49
• IUPAC Name: [(1R,3R)-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-1-[4-[[(2R)-1-(7,12,21,26,28,29-hexaoxo-2,4-dithia-8,13,20,25-tetrazatetracyclo[23.2.1.15,8.014,19]nonacosa-14(19),15,17-trien-16-yl)pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentyl] acetate;carbon dioxide
• SMILES: CCC[C@H](Cc1ccc2c(c1)NC(=O)CCCN1C(=O)CC(SCSC3CC(=O)N(CCCC(=O)N2)C3=O)C1=O)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)C(C)(C)N(C)C)[C@@H](C)CC)OC(C)=O)n1.O=C=O
• InChI: InChI=1S/C54H78N8O11S3.CO2/c1-12-16-35(55-49(69)39-29-74-50(58-39)41(73-33(6)63)26-40(31(3)4)60(11)51(70)36(32(5)13-2)25-44(64)54(7,8)59(9)10)23-34-19-20-37-38(24-34)57-46(66)18-15-22-62-48(68)28-43(53(62)72)76-30-75-42-27-47(67)61(52(42)71)21-14-17-45(65)56-37;2-1-3/h19-20,24,29,31-32,35-36,40-43H,12-18,21-23,25-28,30H2,1-11H3,(H,55,69)(H,56,65)(H,57,66);/t32-,35+,36-,40+,41+,42?,43?;/m0./s1
• InChIKey: FIYGPPJTVBFBJW-NXIIWGKVSA-N
• XLogP: 6.27
• TPSA: 276.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1155.47
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-1-[4-[[(2R)-1-(7,12,21,26,28,29-hexaoxo-2,4-dithia-8,13,20,25-tetrazatetracyclo[23.2.1.15,8.014,19]nonacosa-14(19),15,17-trien-16-yl)pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentyl] acetate;carbon dioxide?

The IUPAC name of [(1R,3R)-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-1-[4-[[(2R)-1-(7,12,21,26,28,29-hexaoxo-2,4-dithia-8,13,20,25-tetrazatetracyclo[23.2.1.15,8.014,19]nonacosa-14(19),15,17-trien-16-yl)pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentyl] acetate;carbon dioxide (CID 158046245) is [(1R,3R)-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-1-[4-[[(2R)-1-(7,12,21,26,28,29-hexaoxo-2,4-dithia-8,13,20,25-tetrazatetracyclo[23.2.1.15,8.014,19]nonacosa-14(19),15,17-trien-16-yl)pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentyl] acetate;carbon dioxide.

What is the SMILES notation for [(1R,3R)-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-1-[4-[[(2R)-1-(7,12,21,26,28,29-hexaoxo-2,4-dithia-8,13,20,25-tetrazatetracyclo[23.2.1.15,8.014,19]nonacosa-14(19),15,17-trien-16-yl)pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentyl] acetate;carbon dioxide?

The canonical SMILES for [(1R,3R)-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-1-[4-[[(2R)-1-(7,12,21,26,28,29-hexaoxo-2,4-dithia-8,13,20,25-tetrazatetracyclo[23.2.1.15,8.014,19]nonacosa-14(19),15,17-trien-16-yl)pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentyl] acetate;carbon dioxide is CCC[C@H](Cc1ccc2c(c1)NC(=O)CCCN1C(=O)CC(SCSC3CC(=O)N(CCCC(=O)N2)C3=O)C1=O)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)C(C)(C)N(C)C)[C@@H](C)CC)OC(C)=O)n1.O=C=O.

What is the InChIKey of [(1R,3R)-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-1-[4-[[(2R)-1-(7,12,21,26,28,29-hexaoxo-2,4-dithia-8,13,20,25-tetrazatetracyclo[23.2.1.15,8.014,19]nonacosa-14(19),15,17-trien-16-yl)pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentyl] acetate;carbon dioxide?

The InChIKey is FIYGPPJTVBFBJW-NXIIWGKVSA-N. The full InChI is InChI=1S/C54H78N8O11S3.CO2/c1-12-16-35(55-49(69)39-29-74-50(58-39)41(73-33(6)63)26-40(31(3)4)60(11)51(70)36(32(5)13-2)25-44(64)54(7,8)59(9)10)23-34-19-20-37-38(24-34)57-46(66)18-15-22-62-48(68)28-43(53(62)72)76-30-75-42-27-47(67)61(52(42)71)21-14-17-45(65)56-37;2-1-3/h19-20,24,29,31-32,35-36,40-43H,12-18,21-23,25-28,30H2,1-11H3,(H,55,69)(H,56,65)(H,57,66);/t32-,35+,36-,40+,41+,42?,43?;/m0./s1.

What are the key properties of [(1R,3R)-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-1-[4-[[(2R)-1-(7,12,21,26,28,29-hexaoxo-2,4-dithia-8,13,20,25-tetrazatetracyclo[23.2.1.15,8.014,19]nonacosa-14(19),15,17-trien-16-yl)pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentyl] acetate;carbon dioxide?

[(1R,3R)-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-1-[4-[[(2R)-1-(7,12,21,26,28,29-hexaoxo-2,4-dithia-8,13,20,25-tetrazatetracyclo[23.2.1.15,8.014,19]nonacosa-14(19),15,17-trien-16-yl)pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentyl] acetate;carbon dioxide has a molecular weight of 1155.47 g/mol, XLogP of 6.27, 19 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R)-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-1-[4-[[(2R)-1-(7,12,21,26,28,29-hexaoxo-2,4-dithia-8,13,20,25-tetrazatetracyclo[23.2.1.15,8.014,19]nonacosa-14(19),15,17-trien-16-yl)pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methylpentyl] acetate;carbon dioxide is sourced from PubChem (CID 158046245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).