(Z)-4-[2-[[2-[3-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]pentyl]-2-hydroxyanilino]-3-oxopropoxy]ethylamino]-[2-[(Z)-3-carboxyprop-2-enoyl]hydrazinyl]phosphoryl]hydrazinyl]-4-oxobut-2-enoic acid

C51H77N10O15PS — CID 158027420

About (Z)-4-[2-[[2-[3-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]pentyl]-2-hydroxyanilino]-3-oxopropoxy]ethylamino]-[2-[(Z)-3-carboxyprop-2-enoyl]hydrazinyl]phosphoryl]hydrazinyl]-4-oxobut-2-enoic acid

(Z)-4-[2-[[2-[3-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]pentyl]-2-hydroxyanilino]-3-oxopropoxy]ethylamino]-[2-[(Z)-3-carboxyprop-2-enoyl]hydrazinyl]phosphoryl]hydrazinyl]-4-oxobut-2-enoic acid (PubChem CID 158027420) has the molecular formula C51H77N10O15PS and a molecular weight of 1133.27 g/mol. Its IUPAC name is (Z)-4-[2-[[2-[3-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]pentyl]-2-hydroxyanilino]-3-oxopropoxy]ethylamino]-[2-[(Z)-3-carboxyprop-2-enoyl]hydrazinyl]phosphoryl]hydrazinyl]-4-oxobut-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-4-[2-[[2-[3-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]pentyl]-2-hydroxyanilino]-3-oxopropoxy]ethylamino]-[2-[(Z)-3-carboxyprop-2-enoyl]hydrazinyl]phosphoryl]hydrazinyl]-4-oxobut-2-enoic acid
• PubChem CID: 158027420
• Molecular Formula: C51H77N10O15PS
• Molecular Weight: 1133.27 g/mol
• Exact Mass: 1132.50
• IUPAC Name: (Z)-4-[2-[[2-[3-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]pentyl]-2-hydroxyanilino]-3-oxopropoxy]ethylamino]-[2-[(Z)-3-carboxyprop-2-enoyl]hydrazinyl]phosphoryl]hydrazinyl]-4-oxobut-2-enoic acid
• SMILES: CCC[C@H](Cc1ccc(O)c(NC(=O)CCOCCNP(=O)(NNC(=O)/C=C\C(=O)O)NNC(=O)/C=C\C(=O)O)c1)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)[C@H]2CCCCN2C)[C@@H](C)CC)OC(C)=O)n1
• InChI: InChI=1S/C51H77N10O15PS/c1-9-13-35(26-34-15-16-41(63)37(27-34)54-44(65)21-24-75-25-22-52-77(74,58-56-45(66)17-19-47(68)69)59-57-46(67)18-20-48(70)71)53-49(72)38-30-78-50(55-38)43(76-33(6)62)29-40(31(3)4)61(8)51(73)36(32(5)10-2)28-42(64)39-14-11-12-23-60(39)7/h15-20,27,30-32,35-36,39-40,43,63H,9-14,21-26,28-29H2,1-8H3,(H,53,72)(H,54,65)(H,56,66)(H,57,67)(H,68,69)(H,70,71)(H3,52,58,59,74)/b19-17-,20-18-/t32-,35+,36-,39+,40+,43+/m0/s1
• InChIKey: JRPKFLMPGCCHOE-PFZDXYOESA-N
• XLogP: 4.14
• TPSA: 353.43 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 34
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1133.27
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[2-[[2-[3-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]pentyl]-2-hydroxyanilino]-3-oxopropoxy]ethylamino]-[2-[(Z)-3-carboxyprop-2-enoyl]hydrazinyl]phosphoryl]hydrazinyl]-4-oxobut-2-enoic acid?

The IUPAC name of (Z)-4-[2-[[2-[3-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]pentyl]-2-hydroxyanilino]-3-oxopropoxy]ethylamino]-[2-[(Z)-3-carboxyprop-2-enoyl]hydrazinyl]phosphoryl]hydrazinyl]-4-oxobut-2-enoic acid (CID 158027420) is (Z)-4-[2-[[2-[3-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]pentyl]-2-hydroxyanilino]-3-oxopropoxy]ethylamino]-[2-[(Z)-3-carboxyprop-2-enoyl]hydrazinyl]phosphoryl]hydrazinyl]-4-oxobut-2-enoic acid.

What is the SMILES notation for (Z)-4-[2-[[2-[3-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]pentyl]-2-hydroxyanilino]-3-oxopropoxy]ethylamino]-[2-[(Z)-3-carboxyprop-2-enoyl]hydrazinyl]phosphoryl]hydrazinyl]-4-oxobut-2-enoic acid?

The canonical SMILES for (Z)-4-[2-[[2-[3-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]pentyl]-2-hydroxyanilino]-3-oxopropoxy]ethylamino]-[2-[(Z)-3-carboxyprop-2-enoyl]hydrazinyl]phosphoryl]hydrazinyl]-4-oxobut-2-enoic acid is CCC[C@H](Cc1ccc(O)c(NC(=O)CCOCCNP(=O)(NNC(=O)/C=C\C(=O)O)NNC(=O)/C=C\C(=O)O)c1)NC(=O)c1csc([C@@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)[C@H]2CCCCN2C)[C@@H](C)CC)OC(C)=O)n1.

What is the InChIKey of (Z)-4-[2-[[2-[3-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]pentyl]-2-hydroxyanilino]-3-oxopropoxy]ethylamino]-[2-[(Z)-3-carboxyprop-2-enoyl]hydrazinyl]phosphoryl]hydrazinyl]-4-oxobut-2-enoic acid?

The InChIKey is JRPKFLMPGCCHOE-PFZDXYOESA-N. The full InChI is InChI=1S/C51H77N10O15PS/c1-9-13-35(26-34-15-16-41(63)37(27-34)54-44(65)21-24-75-25-22-52-77(74,58-56-45(66)17-19-47(68)69)59-57-46(67)18-20-48(70)71)53-49(72)38-30-78-50(55-38)43(76-33(6)62)29-40(31(3)4)61(8)51(73)36(32(5)10-2)28-42(64)39-14-11-12-23-60(39)7/h15-20,27,30-32,35-36,39-40,43,63H,9-14,21-26,28-29H2,1-8H3,(H,53,72)(H,54,65)(H,56,66)(H,57,67)(H,68,69)(H,70,71)(H3,52,58,59,74)/b19-17-,20-18-/t32-,35+,36-,39+,40+,43+/m0/s1.

What are the key properties of (Z)-4-[2-[[2-[3-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]pentyl]-2-hydroxyanilino]-3-oxopropoxy]ethylamino]-[2-[(Z)-3-carboxyprop-2-enoyl]hydrazinyl]phosphoryl]hydrazinyl]-4-oxobut-2-enoic acid?

(Z)-4-[2-[[2-[3-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]pentyl]-2-hydroxyanilino]-3-oxopropoxy]ethylamino]-[2-[(Z)-3-carboxyprop-2-enoyl]hydrazinyl]phosphoryl]hydrazinyl]-4-oxobut-2-enoic acid has a molecular weight of 1133.27 g/mol, XLogP of 4.14, 34 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-[2-[[2-[3-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]pentyl]-2-hydroxyanilino]-3-oxopropoxy]ethylamino]-[2-[(Z)-3-carboxyprop-2-enoyl]hydrazinyl]phosphoryl]hydrazinyl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 158027420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).