4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(3,13,16,26,31-pentaoxo-2,6,9,20,23-pentaoxa-12,17,27,32-tetrazabicyclo[31.4.0]heptatriaconta-1(33),34,36-trien-14-yn-35-yl)pentanoic acid

C59H89N9O17S — CID 166867007

About 4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(3,13,16,26,31-pentaoxo-2,6,9,20,23-pentaoxa-12,17,27,32-tetrazabicyclo[31.4.0]heptatriaconta-1(33),34,36-trien-14-yn-35-yl)pentanoic acid

4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(3,13,16,26,31-pentaoxo-2,6,9,20,23-pentaoxa-12,17,27,32-tetrazabicyclo[31.4.0]heptatriaconta-1(33),34,36-trien-14-yn-35-yl)pentanoic acid (PubChem CID 166867007) has the molecular formula C59H89N9O17S and a molecular weight of 1228.47 g/mol. Its IUPAC name is 4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(3,13,16,26,31-pentaoxo-2,6,9,20,23-pentaoxa-12,17,27,32-tetrazabicyclo[31.4.0]heptatriaconta-1(33),34,36-trien-14-yn-35-yl)pentanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(3,13,16,26,31-pentaoxo-2,6,9,20,23-pentaoxa-12,17,27,32-tetrazabicyclo[31.4.0]heptatriaconta-1(33),34,36-trien-14-yn-35-yl)pentanoic acid
• PubChem CID: 166867007
• Molecular Formula: C59H89N9O17S
• Molecular Weight: 1228.47 g/mol
• Exact Mass: 1227.61
• IUPAC Name: 4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(3,13,16,26,31-pentaoxo-2,6,9,20,23-pentaoxa-12,17,27,32-tetrazabicyclo[31.4.0]heptatriaconta-1(33),34,36-trien-14-yn-35-yl)pentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)C(C)(C)N(C)C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)NC(Cc2ccc3c(c2)NC(=O)CCCNC(=O)CCOCCOCCNC(=O)C#CC(=O)NCCOCCOCCC(=O)O3)CC(C)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C59H89N9O17S/c1-12-38(4)53(66-58(79)59(7,8)67(9)10)56(76)68(11)45(37(2)3)35-47(84-40(6)69)55-65-44(36-86-55)54(75)63-42(32-39(5)57(77)78)33-41-15-16-46-43(34-41)64-51(73)14-13-21-60-50(72)19-24-80-28-30-82-26-22-61-48(70)17-18-49(71)62-23-27-83-31-29-81-25-20-52(74)85-46/h15-16,34,36-39,42,45,47,53H,12-14,19-33,35H2,1-11H3,(H,60,72)(H,61,70)(H,62,71)(H,63,75)(H,64,73)(H,66,79)(H,77,78)/t38-,39?,42?,45+,47+,53-/m0/s1
• InChIKey: ALUUMMNOMNQMMU-WTIUOTGHSA-N
• XLogP: 2.78
• TPSA: 337.86 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1228.47
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(3,13,16,26,31-pentaoxo-2,6,9,20,23-pentaoxa-12,17,27,32-tetrazabicyclo[31.4.0]heptatriaconta-1(33),34,36-trien-14-yn-35-yl)pentanoic acid?

The IUPAC name of 4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(3,13,16,26,31-pentaoxo-2,6,9,20,23-pentaoxa-12,17,27,32-tetrazabicyclo[31.4.0]heptatriaconta-1(33),34,36-trien-14-yn-35-yl)pentanoic acid (CID 166867007) is 4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(3,13,16,26,31-pentaoxo-2,6,9,20,23-pentaoxa-12,17,27,32-tetrazabicyclo[31.4.0]heptatriaconta-1(33),34,36-trien-14-yn-35-yl)pentanoic acid.

What is the SMILES notation for 4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(3,13,16,26,31-pentaoxo-2,6,9,20,23-pentaoxa-12,17,27,32-tetrazabicyclo[31.4.0]heptatriaconta-1(33),34,36-trien-14-yn-35-yl)pentanoic acid?

The canonical SMILES for 4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(3,13,16,26,31-pentaoxo-2,6,9,20,23-pentaoxa-12,17,27,32-tetrazabicyclo[31.4.0]heptatriaconta-1(33),34,36-trien-14-yn-35-yl)pentanoic acid is CC[C@H](C)[C@H](NC(=O)C(C)(C)N(C)C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)NC(Cc2ccc3c(c2)NC(=O)CCCNC(=O)CCOCCOCCNC(=O)C#CC(=O)NCCOCCOCCC(=O)O3)CC(C)C(=O)O)cs1)C(C)C.

What is the InChIKey of 4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(3,13,16,26,31-pentaoxo-2,6,9,20,23-pentaoxa-12,17,27,32-tetrazabicyclo[31.4.0]heptatriaconta-1(33),34,36-trien-14-yn-35-yl)pentanoic acid?

The InChIKey is ALUUMMNOMNQMMU-WTIUOTGHSA-N. The full InChI is InChI=1S/C59H89N9O17S/c1-12-38(4)53(66-58(79)59(7,8)67(9)10)56(76)68(11)45(37(2)3)35-47(84-40(6)69)55-65-44(36-86-55)54(75)63-42(32-39(5)57(77)78)33-41-15-16-46-43(34-41)64-51(73)14-13-21-60-50(72)19-24-80-28-30-82-26-22-61-48(70)17-18-49(71)62-23-27-83-31-29-81-25-20-52(74)85-46/h15-16,34,36-39,42,45,47,53H,12-14,19-33,35H2,1-11H3,(H,60,72)(H,61,70)(H,62,71)(H,63,75)(H,64,73)(H,66,79)(H,77,78)/t38-,39?,42?,45+,47+,53-/m0/s1.

What are the key properties of 4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(3,13,16,26,31-pentaoxo-2,6,9,20,23-pentaoxa-12,17,27,32-tetrazabicyclo[31.4.0]heptatriaconta-1(33),34,36-trien-14-yn-35-yl)pentanoic acid?

4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(3,13,16,26,31-pentaoxo-2,6,9,20,23-pentaoxa-12,17,27,32-tetrazabicyclo[31.4.0]heptatriaconta-1(33),34,36-trien-14-yn-35-yl)pentanoic acid has a molecular weight of 1228.47 g/mol, XLogP of 2.78, 19 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(3,13,16,26,31-pentaoxo-2,6,9,20,23-pentaoxa-12,17,27,32-tetrazabicyclo[31.4.0]heptatriaconta-1(33),34,36-trien-14-yn-35-yl)pentanoic acid is sourced from PubChem (CID 166867007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).