(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[3-[2-[bis[2-[(Z)-3-carboxyprop-2-enoyl]hydrazinyl]phosphorylamino]ethoxy]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid

C51H76N11O17PS — CID 162490572

IUPAC(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[3-[2-[bis[2-[(Z)-3-carboxyprop-2-enoyl]hydrazinyl]phosphorylamino]ethoxy]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(O)c(NC(=O)CCOCCNP(=O)(NNC(=O)/C=C\C(=O)O)NNC(=O)/C=C\C(=O)O)c2)CC(C)C(=O)O)cs1)C(C)C
InChIInChI=1S/C51H76N11O17PS/c1-9-30(4)46(56-48(73)37-12-10-11-21-61(37)7)50(74)62(8)38(29(2)3)27-40(79-32(6)63)49-55-36(28-81-49)47(72)53-34(24-31(5)51(75)76)25-33-13-14-39(64)35(26-33)54-41(65)19-22-78-23-20-52-80(77,59-57-42(66)15-17-44(68)69)60-58-43(67)16-18-45(70)71/h13-18,26,28-31,34,37-38,40,46,64H,9-12,19-25,27H2,1-8H3,(H,53,72)(H,54,65)(H,56,73)(H,57,66)(H,58,67)(H,68,69)(H,70,71)(H,75,76)(H3,52,59,60,77)/b17-15-,18-16-/t30-,31?,34+,37+,38+,40+,46-/m0/s1
InChIKeyVKEPRNLYLNUSKD-HQEUNGJYSA-N
MW1178.27 g/mol
LogP2.36
Rot. Bonds34

About (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[3-[2-[bis[2-[(Z)-3-carboxyprop-2-enoyl]hydrazinyl]phosphorylamino]ethoxy]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid

(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[3-[2-[bis[2-[(Z)-3-carboxyprop-2-enoyl]hydrazinyl]phosphorylamino]ethoxy]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid (PubChem CID 162490572) has the molecular formula C51H76N11O17PS and a molecular weight of 1178.27 g/mol. Its IUPAC name is (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[3-[2-[bis[2-[(Z)-3-carboxyprop-2-enoyl]hydrazinyl]phosphorylamino]ethoxy]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-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[3-[2-[bis[2-[(Z)-3-carboxyprop-2-enoyl]hydrazinyl]phosphorylamino]ethoxy]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid
PubChem CID162490572
Molecular FormulaC51H76N11O17PS
Molecular Weight1178.27 g/mol
Exact Mass1177.49
IUPAC Name(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[3-[2-[bis[2-[(Z)-3-carboxyprop-2-enoyl]hydrazinyl]phosphorylamino]ethoxy]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(O)c(NC(=O)CCOCCNP(=O)(NNC(=O)/C=C\C(=O)O)NNC(=O)/C=C\C(=O)O)c2)CC(C)C(=O)O)cs1)C(C)C
InChIInChI=1S/C51H76N11O17PS/c1-9-30(4)46(56-48(73)37-12-10-11-21-61(37)7)50(74)62(8)38(29(2)3)27-40(79-32(6)63)49-55-36(28-81-49)47(72)53-34(24-31(5)51(75)76)25-33-13-14-39(64)35(26-33)54-41(65)19-22-78-23-20-52-80(77,59-57-42(66)15-17-44(68)69)60-58-43(67)16-18-45(70)71/h13-18,26,28-31,34,37-38,40,46,64H,9-12,19-25,27H2,1-8H3,(H,53,72)(H,54,65)(H,56,73)(H,57,66)(H,58,67)(H,68,69)(H,70,71)(H,75,76)(H3,52,59,60,77)/b17-15-,18-16-/t30-,31?,34+,37+,38+,40+,46-/m0/s1
InChIKeyVKEPRNLYLNUSKD-HQEUNGJYSA-N
XLogP2.36
TPSA402.76 Ų
H-Bond Donors12
H-Bond Acceptors17
Rotatable Bonds34
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001178.27
LogP ≤ 52.36
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1017

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'}

Analyze (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[3-[2-[bis[2-[(Z)-3-carboxyprop-2-enoyl]hydrazinyl]phosphorylamino]ethoxy]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid with MolForge

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Related Compounds

(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[3-[2-[2-[bis(2-prop-2-ynoylhydrazinyl)phosphorylamino]ethoxy]ethoxy]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid
CID 157022187
(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
(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-phosphonooxy-3-(4-sulfanylbutanoylamino)phenyl]pentanoic acid
CID 129195669
[(1R,3R)-1-[4-[[(2R)-1-[3-[3-(2-azidoethoxy)propanoylamino]-4-hydroxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl] acetate
CID 165377792
(2S,4R)-4-[[2-[(1S,3S)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 138456077
4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 172790895
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-(iodoamino)phenyl]-2-methylpentanoic acid
CID 155376003
(4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-phosphonooxy-3-[4-(pyridin-2-yldisulfanyl)butanoylamino]phenyl]pentanoic acid
CID 129195195
(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[ethyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid
CID 59497227
[(1R,3R)-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-1-[4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate
CID 59197625
(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-phosphonooxyphenyl]-2-methylpentanoic acid
CID 159382035
CID 160511843
CID 160511843

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-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[3-[2-[bis[2-[(Z)-3-carboxyprop-2-enoyl]hydrazinyl]phosphorylamino]ethoxy]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-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[3-[2-[bis[2-[(Z)-3-carboxyprop-2-enoyl]hydrazinyl]phosphorylamino]ethoxy]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid (CID 162490572) is (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[3-[2-[bis[2-[(Z)-3-carboxyprop-2-enoyl]hydrazinyl]phosphorylamino]ethoxy]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-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[3-[2-[bis[2-[(Z)-3-carboxyprop-2-enoyl]hydrazinyl]phosphorylamino]ethoxy]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-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[3-[2-[bis[2-[(Z)-3-carboxyprop-2-enoyl]hydrazinyl]phosphorylamino]ethoxy]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H]1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(O)c(NC(=O)CCOCCNP(=O)(NNC(=O)/C=C\C(=O)O)NNC(=O)/C=C\C(=O)O)c2)CC(C)C(=O)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-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[3-[2-[bis[2-[(Z)-3-carboxyprop-2-enoyl]hydrazinyl]phosphorylamino]ethoxy]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid?
The InChIKey is VKEPRNLYLNUSKD-HQEUNGJYSA-N. The full InChI is InChI=1S/C51H76N11O17PS/c1-9-30(4)46(56-48(73)37-12-10-11-21-61(37)7)50(74)62(8)38(29(2)3)27-40(79-32(6)63)49-55-36(28-81-49)47(72)53-34(24-31(5)51(75)76)25-33-13-14-39(64)35(26-33)54-41(65)19-22-78-23-20-52-80(77,59-57-42(66)15-17-44(68)69)60-58-43(67)16-18-45(70)71/h13-18,26,28-31,34,37-38,40,46,64H,9-12,19-25,27H2,1-8H3,(H,53,72)(H,54,65)(H,56,73)(H,57,66)(H,58,67)(H,68,69)(H,70,71)(H,75,76)(H3,52,59,60,77)/b17-15-,18-16-/t30-,31?,34+,37+,38+,40+,46-/m0/s1.
What are the key properties of (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[3-[2-[bis[2-[(Z)-3-carboxyprop-2-enoyl]hydrazinyl]phosphorylamino]ethoxy]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid?
(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[3-[2-[bis[2-[(Z)-3-carboxyprop-2-enoyl]hydrazinyl]phosphorylamino]ethoxy]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid has a molecular weight of 1178.27 g/mol, XLogP of 2.36, 34 rotatable bonds, 12 hydrogen bond donors, and 17 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-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[3-[2-[bis[2-[(Z)-3-carboxyprop-2-enoyl]hydrazinyl]phosphorylamino]ethoxy]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid is sourced from PubChem (CID 162490572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).