(4R)-5-[3-[3-[[[3-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[6-(methylamino)hexanoylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-4-carboxypentyl]-2-hydroxyanilino]-3-oxopropyl]-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoyl]amino]-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoyl]amino]propanoylamino]-4-hydroxyphenyl]-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid

C89H128N14O23S4 — CID 118491594

About (4R)-5-[3-[3-[[[3-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[6-(methylamino)hexanoylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-4-carboxypentyl]-2-hydroxyanilino]-3-oxopropyl]-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoyl]amino]-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoyl]amino]propanoylamino]-4-hydroxyphenyl]-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid

(4R)-5-[3-[3-[[[3-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[6-(methylamino)hexanoylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-4-carboxypentyl]-2-hydroxyanilino]-3-oxopropyl]-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoyl]amino]-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoyl]amino]propanoylamino]-4-hydroxyphenyl]-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid (PubChem CID 118491594) has the molecular formula C89H128N14O23S4 and a molecular weight of 1890.35 g/mol. Its IUPAC name is (4R)-5-[3-[3-[[[3-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[6-(methylamino)hexanoylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-4-carboxypentyl]-2-hydroxyanilino]-3-oxopropyl]-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoyl]amino]-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoyl]amino]propanoylamino]-4-hydroxyphenyl]-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid.

Molecular Properties

• Compound Name: (4R)-5-[3-[3-[[[3-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[6-(methylamino)hexanoylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-4-carboxypentyl]-2-hydroxyanilino]-3-oxopropyl]-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoyl]amino]-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoyl]amino]propanoylamino]-4-hydroxyphenyl]-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid
• PubChem CID: 118491594
• Molecular Formula: C89H128N14O23S4
• Molecular Weight: 1890.35 g/mol
• Exact Mass: 1888.82
• IUPAC Name: (4R)-5-[3-[3-[[[3-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[6-(methylamino)hexanoylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-4-carboxypentyl]-2-hydroxyanilino]-3-oxopropyl]-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoyl]amino]-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoyl]amino]propanoylamino]-4-hydroxyphenyl]-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid
• SMILES: CC[C@H](C)CC(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(O)c(NC(=O)CCN(C(=O)CCN3C(=O)CC(S)C3=O)N(CCC(=O)Nc3cc(C[C@@H](CC(C)C(=O)O)NC(=O)c4csc([C@@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)CCCCCNC)[C@@H](C)CC)OC(C)=O)n4)ccc3O)C(=O)CCN3C(=O)CC(S)C3=O)c2)CC(C)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C89H128N14O23S4/c1-16-50(7)35-77(113)98(14)64(48(3)4)42-68(125-54(11)104)83-95-62(46-129-83)81(116)91-58(36-52(9)88(121)122)38-56-22-24-66(106)60(40-56)93-73(109)26-33-102(75(111)28-31-100-78(114)44-70(127)85(100)118)103(76(112)29-32-101-79(115)45-71(128)86(101)119)34-27-74(110)94-61-41-57(23-25-67(61)107)39-59(37-53(10)89(123)124)92-82(117)63-47-130-84(96-63)69(126-55(12)105)43-65(49(5)6)99(15)87(120)80(51(8)17-2)97-72(108)21-19-18-20-30-90-13/h22-25,40-41,46-53,58-59,64-65,68-71,80,90,106-107,127-128H,16-21,26-39,42-45H2,1-15H3,(H,91,116)(H,92,117)(H,93,109)(H,94,110)(H,97,108)(H,121,122)(H,123,124)/t50-,51-,52?,53?,58+,59+,64+,65+,68+,69+,70?,71?,80-/m0/s1
• InChIKey: MHBLOIFOLPVQKD-WJBNYSRRSA-N
• XLogP: 8.44
• TPSA: 506.97 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 28
• Rotatable Bonds: 53
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1890.35
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-5-[3-[3-[[[3-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[6-(methylamino)hexanoylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-4-carboxypentyl]-2-hydroxyanilino]-3-oxopropyl]-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoyl]amino]-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoyl]amino]propanoylamino]-4-hydroxyphenyl]-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid?

The IUPAC name of (4R)-5-[3-[3-[[[3-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[6-(methylamino)hexanoylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-4-carboxypentyl]-2-hydroxyanilino]-3-oxopropyl]-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoyl]amino]-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoyl]amino]propanoylamino]-4-hydroxyphenyl]-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid (CID 118491594) is (4R)-5-[3-[3-[[[3-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[6-(methylamino)hexanoylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-4-carboxypentyl]-2-hydroxyanilino]-3-oxopropyl]-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoyl]amino]-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoyl]amino]propanoylamino]-4-hydroxyphenyl]-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid.

What is the SMILES notation for (4R)-5-[3-[3-[[[3-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[6-(methylamino)hexanoylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-4-carboxypentyl]-2-hydroxyanilino]-3-oxopropyl]-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoyl]amino]-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoyl]amino]propanoylamino]-4-hydroxyphenyl]-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid?

The canonical SMILES for (4R)-5-[3-[3-[[[3-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[6-(methylamino)hexanoylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-4-carboxypentyl]-2-hydroxyanilino]-3-oxopropyl]-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoyl]amino]-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoyl]amino]propanoylamino]-4-hydroxyphenyl]-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid is CC[C@H](C)CC(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(O)c(NC(=O)CCN(C(=O)CCN3C(=O)CC(S)C3=O)N(CCC(=O)Nc3cc(C[C@@H](CC(C)C(=O)O)NC(=O)c4csc([C@@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)CCCCCNC)[C@@H](C)CC)OC(C)=O)n4)ccc3O)C(=O)CCN3C(=O)CC(S)C3=O)c2)CC(C)C(=O)O)cs1)C(C)C.

What is the InChIKey of (4R)-5-[3-[3-[[[3-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[6-(methylamino)hexanoylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-4-carboxypentyl]-2-hydroxyanilino]-3-oxopropyl]-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoyl]amino]-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoyl]amino]propanoylamino]-4-hydroxyphenyl]-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid?

The InChIKey is MHBLOIFOLPVQKD-WJBNYSRRSA-N. The full InChI is InChI=1S/C89H128N14O23S4/c1-16-50(7)35-77(113)98(14)64(48(3)4)42-68(125-54(11)104)83-95-62(46-129-83)81(116)91-58(36-52(9)88(121)122)38-56-22-24-66(106)60(40-56)93-73(109)26-33-102(75(111)28-31-100-78(114)44-70(127)85(100)118)103(76(112)29-32-101-79(115)45-71(128)86(101)119)34-27-74(110)94-61-41-57(23-25-67(61)107)39-59(37-53(10)89(123)124)92-82(117)63-47-130-84(96-63)69(126-55(12)105)43-65(49(5)6)99(15)87(120)80(51(8)17-2)97-72(108)21-19-18-20-30-90-13/h22-25,40-41,46-53,58-59,64-65,68-71,80,90,106-107,127-128H,16-21,26-39,42-45H2,1-15H3,(H,91,116)(H,92,117)(H,93,109)(H,94,110)(H,97,108)(H,121,122)(H,123,124)/t50-,51-,52?,53?,58+,59+,64+,65+,68+,69+,70?,71?,80-/m0/s1.

What are the key properties of (4R)-5-[3-[3-[[[3-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[6-(methylamino)hexanoylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-4-carboxypentyl]-2-hydroxyanilino]-3-oxopropyl]-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoyl]amino]-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoyl]amino]propanoylamino]-4-hydroxyphenyl]-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid?

(4R)-5-[3-[3-[[[3-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[6-(methylamino)hexanoylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-4-carboxypentyl]-2-hydroxyanilino]-3-oxopropyl]-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoyl]amino]-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoyl]amino]propanoylamino]-4-hydroxyphenyl]-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid has a molecular weight of 1890.35 g/mol, XLogP of 8.44, 53 rotatable bonds, 12 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-5-[3-[3-[[[3-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[6-(methylamino)hexanoylamino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-4-carboxypentyl]-2-hydroxyanilino]-3-oxopropyl]-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoyl]amino]-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoyl]amino]propanoylamino]-4-hydroxyphenyl]-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpentanoic acid is sourced from PubChem (CID 118491594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).