(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

C51H76N11O14PS — CID 157022187

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-[2-[bis(2-prop-2-ynoylhydrazinyl)phosphorylamino]ethoxy]ethoxy]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid
SMILESC#CC(=O)NNP(=O)(NCCOCCOCCC(=O)Nc1cc(C[C@@H](CC(C)C(=O)O)NC(=O)c2csc([C@@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]3CCCCN3C)[C@@H](C)CC)OC(C)=O)n2)ccc1O)NNC(=O)C#C
InChIInChI=1S/C51H76N11O14PS/c1-11-32(6)46(56-48(69)39-16-14-15-21-61(39)9)50(70)62(10)40(31(4)5)29-42(76-34(8)63)49-55-38(30-78-49)47(68)53-36(26-33(7)51(71)72)27-35-17-18-41(64)37(28-35)54-45(67)19-22-74-24-25-75-23-20-52-77(73,59-57-43(65)12-2)60-58-44(66)13-3/h2-3,17-18,28,30-33,36,39-40,42,46,64H,11,14-16,19-27,29H2,1,4-10H3,(H,53,68)(H,54,67)(H,56,69)(H,57,65)(H,58,66)(H,71,72)(H3,52,59,60,73)/t32-,33?,36+,39+,40+,42+,46-/m0/s1
InChIKeyCPUDKMXDVPQTTO-OFAFORJGSA-N
MW1130.27 g/mol
LogP2.36
Rot. Bonds33

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-[2-[bis(2-prop-2-ynoylhydrazinyl)phosphorylamino]ethoxy]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-[2-[bis(2-prop-2-ynoylhydrazinyl)phosphorylamino]ethoxy]ethoxy]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid (PubChem CID 157022187) has the molecular formula C51H76N11O14PS and a molecular weight of 1130.27 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-[2-[bis(2-prop-2-ynoylhydrazinyl)phosphorylamino]ethoxy]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-[2-[bis(2-prop-2-ynoylhydrazinyl)phosphorylamino]ethoxy]ethoxy]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid
PubChem CID157022187
Molecular FormulaC51H76N11O14PS
Molecular Weight1130.27 g/mol
Exact Mass1129.50
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-[2-[bis(2-prop-2-ynoylhydrazinyl)phosphorylamino]ethoxy]ethoxy]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid
SMILESC#CC(=O)NNP(=O)(NCCOCCOCCC(=O)Nc1cc(C[C@@H](CC(C)C(=O)O)NC(=O)c2csc([C@@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]3CCCCN3C)[C@@H](C)CC)OC(C)=O)n2)ccc1O)NNC(=O)C#C
InChIInChI=1S/C51H76N11O14PS/c1-11-32(6)46(56-48(69)39-16-14-15-21-61(39)9)50(70)62(10)40(31(4)5)29-42(76-34(8)63)49-55-38(30-78-49)47(68)53-36(26-33(7)51(71)72)27-35-17-18-41(64)37(28-35)54-45(67)19-22-74-24-25-75-23-20-52-77(73,59-57-43(65)12-2)60-58-44(66)13-3/h2-3,17-18,28,30-33,36,39-40,42,46,64H,11,14-16,19-27,29H2,1,4-10H3,(H,53,68)(H,54,67)(H,56,69)(H,57,65)(H,58,66)(H,71,72)(H3,52,59,60,73)/t32-,33?,36+,39+,40+,42+,46-/m0/s1
InChIKeyCPUDKMXDVPQTTO-OFAFORJGSA-N
XLogP2.36
TPSA337.39 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds33
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001130.27
LogP ≤ 52.36
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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-[2-[bis(2-prop-2-ynoylhydrazinyl)phosphorylamino]ethoxy]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-[bis[2-[(Z)-3-carboxyprop-2-enoyl]hydrazinyl]phosphorylamino]ethoxy]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid
CID 162490572
[(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
(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
(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
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-[(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
(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
(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
[(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
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-[2-[bis(2-prop-2-ynoylhydrazinyl)phosphorylamino]ethoxy]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-[2-[bis(2-prop-2-ynoylhydrazinyl)phosphorylamino]ethoxy]ethoxy]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid (CID 157022187) 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-[2-[bis(2-prop-2-ynoylhydrazinyl)phosphorylamino]ethoxy]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-[2-[bis(2-prop-2-ynoylhydrazinyl)phosphorylamino]ethoxy]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-[2-[bis(2-prop-2-ynoylhydrazinyl)phosphorylamino]ethoxy]ethoxy]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid is C#CC(=O)NNP(=O)(NCCOCCOCCC(=O)Nc1cc(C[C@@H](CC(C)C(=O)O)NC(=O)c2csc([C@@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]3CCCCN3C)[C@@H](C)CC)OC(C)=O)n2)ccc1O)NNC(=O)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-[2-[bis(2-prop-2-ynoylhydrazinyl)phosphorylamino]ethoxy]ethoxy]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid?
The InChIKey is CPUDKMXDVPQTTO-OFAFORJGSA-N. The full InChI is InChI=1S/C51H76N11O14PS/c1-11-32(6)46(56-48(69)39-16-14-15-21-61(39)9)50(70)62(10)40(31(4)5)29-42(76-34(8)63)49-55-38(30-78-49)47(68)53-36(26-33(7)51(71)72)27-35-17-18-41(64)37(28-35)54-45(67)19-22-74-24-25-75-23-20-52-77(73,59-57-43(65)12-2)60-58-44(66)13-3/h2-3,17-18,28,30-33,36,39-40,42,46,64H,11,14-16,19-27,29H2,1,4-10H3,(H,53,68)(H,54,67)(H,56,69)(H,57,65)(H,58,66)(H,71,72)(H3,52,59,60,73)/t32-,33?,36+,39+,40+,42+,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-[2-[bis(2-prop-2-ynoylhydrazinyl)phosphorylamino]ethoxy]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-[2-[bis(2-prop-2-ynoylhydrazinyl)phosphorylamino]ethoxy]ethoxy]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid has a molecular weight of 1130.27 g/mol, XLogP of 2.36, 33 rotatable bonds, 10 hydrogen bond donors, and 16 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-[2-[bis(2-prop-2-ynoylhydrazinyl)phosphorylamino]ethoxy]ethoxy]propanoylamino]-4-hydroxyphenyl]-2-methylpentanoic acid is sourced from PubChem (CID 157022187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).