(4R)-4-[[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]-5-[3-[3-[[[3-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-amino-4-methyl-5-oxopentyl]-2-hydroxyanilino]-3-oxopropyl]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid

C89H125N15O22S2 — CID 130246125

About (4R)-4-[[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]-5-[3-[3-[[[3-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-amino-4-methyl-5-oxopentyl]-2-hydroxyanilino]-3-oxopropyl]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid

(4R)-4-[[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]-5-[3-[3-[[[3-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-amino-4-methyl-5-oxopentyl]-2-hydroxyanilino]-3-oxopropyl]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid (PubChem CID 130246125) has the molecular formula C89H125N15O22S2 and a molecular weight of 1821.20 g/mol. Its IUPAC name is (4R)-4-[[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]-5-[3-[3-[[[3-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-amino-4-methyl-5-oxopentyl]-2-hydroxyanilino]-3-oxopropyl]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid.

Molecular Properties

• Compound Name: (4R)-4-[[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]-5-[3-[3-[[[3-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-amino-4-methyl-5-oxopentyl]-2-hydroxyanilino]-3-oxopropyl]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid
• PubChem CID: 130246125
• Molecular Formula: C89H125N15O22S2
• Molecular Weight: 1821.20 g/mol
• Exact Mass: 1819.86
• IUPAC Name: (4R)-4-[[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]-5-[3-[3-[[[3-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-amino-4-methyl-5-oxopentyl]-2-hydroxyanilino]-3-oxopropyl]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoylamino]-4-hydroxyphenyl]-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)C=CC3=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)C=CC3=O)c2)CC(C)C(N)=O)cs1)C(C)C
• InChI: InChI=1S/C89H125N15O22S2/c1-16-52(7)39-81(118)99(14)66(50(3)4)46-70(125-56(11)105)86-96-64(48-127-86)84(120)92-60(40-54(9)83(90)119)42-58-22-24-68(107)62(44-58)94-73(110)30-37-103(79(116)32-35-101-75(112)26-27-76(101)113)104(80(117)33-36-102-77(114)28-29-78(102)115)38-31-74(111)95-63-45-59(23-25-69(63)108)43-61(41-55(10)89(123)124)93-85(121)65-49-128-87(97-65)71(126-57(12)106)47-67(51(5)6)100(15)88(122)82(53(8)17-2)98-72(109)21-19-18-20-34-91-13/h22-29,44-45,48-55,60-61,66-67,70-71,82,91,107-108H,16-21,30-43,46-47H2,1-15H3,(H2,90,119)(H,92,120)(H,93,121)(H,94,110)(H,95,111)(H,98,109)(H,123,124)/t52-,53-,54?,55?,60+,61+,66+,67+,70+,71+,82-/m0/s1
• InChIKey: MTYQMZGINATOIA-ZKJJAWOCSA-N
• XLogP: 7.58
• TPSA: 512.76 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 26
• Rotatable Bonds: 53
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1821.20
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	26

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'}

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[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]-5-[3-[3-[[[3-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-amino-4-methyl-5-oxopentyl]-2-hydroxyanilino]-3-oxopropyl]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid?

The IUPAC name of (4R)-4-[[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]-5-[3-[3-[[[3-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-amino-4-methyl-5-oxopentyl]-2-hydroxyanilino]-3-oxopropyl]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid (CID 130246125) is (4R)-4-[[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]-5-[3-[3-[[[3-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-amino-4-methyl-5-oxopentyl]-2-hydroxyanilino]-3-oxopropyl]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid.

What is the SMILES notation for (4R)-4-[[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]-5-[3-[3-[[[3-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-amino-4-methyl-5-oxopentyl]-2-hydroxyanilino]-3-oxopropyl]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid?

The canonical SMILES for (4R)-4-[[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]-5-[3-[3-[[[3-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-amino-4-methyl-5-oxopentyl]-2-hydroxyanilino]-3-oxopropyl]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoylamino]-4-hydroxyphenyl]-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)C=CC3=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)C=CC3=O)c2)CC(C)C(N)=O)cs1)C(C)C.

What is the InChIKey of (4R)-4-[[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]-5-[3-[3-[[[3-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-amino-4-methyl-5-oxopentyl]-2-hydroxyanilino]-3-oxopropyl]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid?

The InChIKey is MTYQMZGINATOIA-ZKJJAWOCSA-N. The full InChI is InChI=1S/C89H125N15O22S2/c1-16-52(7)39-81(118)99(14)66(50(3)4)46-70(125-56(11)105)86-96-64(48-127-86)84(120)92-60(40-54(9)83(90)119)42-58-22-24-68(107)62(44-58)94-73(110)30-37-103(79(116)32-35-101-75(112)26-27-76(101)113)104(80(117)33-36-102-77(114)28-29-78(102)115)38-31-74(111)95-63-45-59(23-25-69(63)108)43-61(41-55(10)89(123)124)93-85(121)65-49-128-87(97-65)71(126-57(12)106)47-67(51(5)6)100(15)88(122)82(53(8)17-2)98-72(109)21-19-18-20-34-91-13/h22-29,44-45,48-55,60-61,66-67,70-71,82,91,107-108H,16-21,30-43,46-47H2,1-15H3,(H2,90,119)(H,92,120)(H,93,121)(H,94,110)(H,95,111)(H,98,109)(H,123,124)/t52-,53-,54?,55?,60+,61+,66+,67+,70+,71+,82-/m0/s1.

What are the key properties of (4R)-4-[[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]-5-[3-[3-[[[3-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-amino-4-methyl-5-oxopentyl]-2-hydroxyanilino]-3-oxopropyl]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid?

(4R)-4-[[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]-5-[3-[3-[[[3-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-amino-4-methyl-5-oxopentyl]-2-hydroxyanilino]-3-oxopropyl]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid has a molecular weight of 1821.20 g/mol, XLogP of 7.58, 53 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[[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]-5-[3-[3-[[[3-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-amino-4-methyl-5-oxopentyl]-2-hydroxyanilino]-3-oxopropyl]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]-[3-(2,5-dioxopyrrol-1-yl)propanoyl]amino]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid is sourced from PubChem (CID 130246125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).