(4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[3-[3-[(4E,10E)-8-[3-[[3-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-4-carboxypentyl]-2-hydroxyanilino]-3-oxopropyl]amino]-3-oxopropyl]-6,9-dioxo-1,3-dithia-7,8-diazacycloundeca-4,10-dien-7-yl]propanoylamino]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid

C95H140N14O22S4 — CID 159518189

About (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[3-[3-[(4E,10E)-8-[3-[[3-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-4-carboxypentyl]-2-hydroxyanilino]-3-oxopropyl]amino]-3-oxopropyl]-6,9-dioxo-1,3-dithia-7,8-diazacycloundeca-4,10-dien-7-yl]propanoylamino]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid

(4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[3-[3-[(4E,10E)-8-[3-[[3-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-4-carboxypentyl]-2-hydroxyanilino]-3-oxopropyl]amino]-3-oxopropyl]-6,9-dioxo-1,3-dithia-7,8-diazacycloundeca-4,10-dien-7-yl]propanoylamino]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid (PubChem CID 159518189) has the molecular formula C95H140N14O22S4 and a molecular weight of 1958.51 g/mol. Its IUPAC name is (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[3-[3-[(4E,10E)-8-[3-[[3-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-4-carboxypentyl]-2-hydroxyanilino]-3-oxopropyl]amino]-3-oxopropyl]-6,9-dioxo-1,3-dithia-7,8-diazacycloundeca-4,10-dien-7-yl]propanoylamino]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid.

Molecular Properties

• Compound Name: (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[3-[3-[(4E,10E)-8-[3-[[3-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-4-carboxypentyl]-2-hydroxyanilino]-3-oxopropyl]amino]-3-oxopropyl]-6,9-dioxo-1,3-dithia-7,8-diazacycloundeca-4,10-dien-7-yl]propanoylamino]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid
• PubChem CID: 159518189
• Molecular Formula: C95H140N14O22S4
• Molecular Weight: 1958.51 g/mol
• Exact Mass: 1956.91
• IUPAC Name: (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[3-[3-[(4E,10E)-8-[3-[[3-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-4-carboxypentyl]-2-hydroxyanilino]-3-oxopropyl]amino]-3-oxopropyl]-6,9-dioxo-1,3-dithia-7,8-diazacycloundeca-4,10-dien-7-yl]propanoylamino]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid
• SMILES: CC[C@H](C)[C@H](CC(=O)C(C)(C)N(C)C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(O)c(NC(=O)CCNC(=O)CCN3C(=O)/C=C/SCS/C=C/C(=O)N3CCC(=O)NCCC(=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](CC(=O)C(C)(C)N(C)C)[C@@H](C)CC)OC(C)=O)n4)ccc3O)c2)CC(C)C(=O)O)cs1)C(C)C
• InChI: InChI=1S/C95H140N14O22S4/c1-23-56(7)66(47-78(114)94(13,14)104(17)18)90(124)106(21)72(54(3)4)49-76(130-60(11)110)88-102-70(51-134-88)86(122)98-64(41-58(9)92(126)127)43-62-25-27-74(112)68(45-62)100-82(118)29-35-96-80(116)31-37-108-84(120)33-39-132-53-133-40-34-85(121)109(108)38-32-81(117)97-36-30-83(119)101-69-46-63(26-28-75(69)113)44-65(42-59(10)93(128)129)99-87(123)71-52-135-89(103-71)77(131-61(12)111)50-73(55(5)6)107(22)91(125)67(57(8)24-2)48-79(115)95(15,16)105(19)20/h25-28,33-34,39-40,45-46,51-52,54-59,64-67,72-73,76-77,112-113H,23-24,29-32,35-38,41-44,47-50,53H2,1-22H3,(H,96,116)(H,97,117)(H,98,122)(H,99,123)(H,100,118)(H,101,119)(H,126,127)(H,128,129)/b39-33+,40-34+/t56-,57-,58?,59?,64+,65+,66-,67-,72+,73+,76+,77+/m0/s1
• InChIKey: MXCWSKMNZWMIAC-WJYZPGJGSA-N
• XLogP: 11.20
• TPSA: 489.90 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 28
• Rotatable Bonds: 54
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1958.51
LogP ≤ 5	11.20
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[3-[3-[(4E,10E)-8-[3-[[3-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-4-carboxypentyl]-2-hydroxyanilino]-3-oxopropyl]amino]-3-oxopropyl]-6,9-dioxo-1,3-dithia-7,8-diazacycloundeca-4,10-dien-7-yl]propanoylamino]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid?

The IUPAC name of (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[3-[3-[(4E,10E)-8-[3-[[3-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-4-carboxypentyl]-2-hydroxyanilino]-3-oxopropyl]amino]-3-oxopropyl]-6,9-dioxo-1,3-dithia-7,8-diazacycloundeca-4,10-dien-7-yl]propanoylamino]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid (CID 159518189) is (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[3-[3-[(4E,10E)-8-[3-[[3-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-4-carboxypentyl]-2-hydroxyanilino]-3-oxopropyl]amino]-3-oxopropyl]-6,9-dioxo-1,3-dithia-7,8-diazacycloundeca-4,10-dien-7-yl]propanoylamino]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid.

What is the SMILES notation for (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[3-[3-[(4E,10E)-8-[3-[[3-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-4-carboxypentyl]-2-hydroxyanilino]-3-oxopropyl]amino]-3-oxopropyl]-6,9-dioxo-1,3-dithia-7,8-diazacycloundeca-4,10-dien-7-yl]propanoylamino]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid?

The canonical SMILES for (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[3-[3-[(4E,10E)-8-[3-[[3-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-4-carboxypentyl]-2-hydroxyanilino]-3-oxopropyl]amino]-3-oxopropyl]-6,9-dioxo-1,3-dithia-7,8-diazacycloundeca-4,10-dien-7-yl]propanoylamino]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid is CC[C@H](C)[C@H](CC(=O)C(C)(C)N(C)C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(O)c(NC(=O)CCNC(=O)CCN3C(=O)/C=C/SCS/C=C/C(=O)N3CCC(=O)NCCC(=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](CC(=O)C(C)(C)N(C)C)[C@@H](C)CC)OC(C)=O)n4)ccc3O)c2)CC(C)C(=O)O)cs1)C(C)C.

What is the InChIKey of (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[3-[3-[(4E,10E)-8-[3-[[3-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-4-carboxypentyl]-2-hydroxyanilino]-3-oxopropyl]amino]-3-oxopropyl]-6,9-dioxo-1,3-dithia-7,8-diazacycloundeca-4,10-dien-7-yl]propanoylamino]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid?

The InChIKey is MXCWSKMNZWMIAC-WJYZPGJGSA-N. The full InChI is InChI=1S/C95H140N14O22S4/c1-23-56(7)66(47-78(114)94(13,14)104(17)18)90(124)106(21)72(54(3)4)49-76(130-60(11)110)88-102-70(51-134-88)86(122)98-64(41-58(9)92(126)127)43-62-25-27-74(112)68(45-62)100-82(118)29-35-96-80(116)31-37-108-84(120)33-39-132-53-133-40-34-85(121)109(108)38-32-81(117)97-36-30-83(119)101-69-46-63(26-28-75(69)113)44-65(42-59(10)93(128)129)99-87(123)71-52-135-89(103-71)77(131-61(12)111)50-73(55(5)6)107(22)91(125)67(57(8)24-2)48-79(115)95(15,16)105(19)20/h25-28,33-34,39-40,45-46,51-52,54-59,64-67,72-73,76-77,112-113H,23-24,29-32,35-38,41-44,47-50,53H2,1-22H3,(H,96,116)(H,97,117)(H,98,122)(H,99,123)(H,100,118)(H,101,119)(H,126,127)(H,128,129)/b39-33+,40-34+/t56-,57-,58?,59?,64+,65+,66-,67-,72+,73+,76+,77+/m0/s1.

What are the key properties of (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[3-[3-[(4E,10E)-8-[3-[[3-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-4-carboxypentyl]-2-hydroxyanilino]-3-oxopropyl]amino]-3-oxopropyl]-6,9-dioxo-1,3-dithia-7,8-diazacycloundeca-4,10-dien-7-yl]propanoylamino]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid?

(4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[3-[3-[(4E,10E)-8-[3-[[3-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-4-carboxypentyl]-2-hydroxyanilino]-3-oxopropyl]amino]-3-oxopropyl]-6,9-dioxo-1,3-dithia-7,8-diazacycloundeca-4,10-dien-7-yl]propanoylamino]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid has a molecular weight of 1958.51 g/mol, XLogP of 11.20, 54 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[3-[3-[(4E,10E)-8-[3-[[3-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-4-carboxypentyl]-2-hydroxyanilino]-3-oxopropyl]amino]-3-oxopropyl]-6,9-dioxo-1,3-dithia-7,8-diazacycloundeca-4,10-dien-7-yl]propanoylamino]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid is sourced from PubChem (CID 159518189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).