[4-[(2R)-2-[[2-[(1R)-1-acetyloxy-4-methyl-3-(methylamino)pentyl]-1,3-thiazole-4-carbonyl]amino]-4-methyl-5-oxopentyl]-2-(4-sulfanylbutanoylamino)phenoxy]-hydroxyimino-oxidophosphanium

C29H42N5O8PS2 — CID 146303684

IUPAC[4-[(2R)-2-[[2-[(1R)-1-acetyloxy-4-methyl-3-(methylamino)pentyl]-1,3-thiazole-4-carbonyl]amino]-4-methyl-5-oxopentyl]-2-(4-sulfanylbutanoylamino)phenoxy]-hydroxyimino-oxidophosphanium
SMILESCNC(C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(O[P+]([O-])=NO)c(NC(=O)CCCS)c2)CC(C)C=O)cs1)C(C)C
InChIInChI=1S/C29H42N5O8PS2/c1-17(2)22(30-5)14-26(41-19(4)36)29-33-24(16-45-29)28(38)31-21(11-18(3)15-35)12-20-8-9-25(42-43(40)34-39)23(13-20)32-27(37)7-6-10-44/h8-9,13,15-18,21-22,26,30,39,44H,6-7,10-12,14H2,1-5H3,(H,31,38)(H,32,37)/t18?,21-,22?,26-/m1/s1
InChIKeyXABJMWZNBIDSJQ-LNIACBAFSA-N
MW683.79 g/mol
LogP4.22
Rot. Bonds19

About [4-[(2R)-2-[[2-[(1R)-1-acetyloxy-4-methyl-3-(methylamino)pentyl]-1,3-thiazole-4-carbonyl]amino]-4-methyl-5-oxopentyl]-2-(4-sulfanylbutanoylamino)phenoxy]-hydroxyimino-oxidophosphanium

[4-[(2R)-2-[[2-[(1R)-1-acetyloxy-4-methyl-3-(methylamino)pentyl]-1,3-thiazole-4-carbonyl]amino]-4-methyl-5-oxopentyl]-2-(4-sulfanylbutanoylamino)phenoxy]-hydroxyimino-oxidophosphanium (PubChem CID 146303684) has the molecular formula C29H42N5O8PS2 and a molecular weight of 683.79 g/mol. Its IUPAC name is [4-[(2R)-2-[[2-[(1R)-1-acetyloxy-4-methyl-3-(methylamino)pentyl]-1,3-thiazole-4-carbonyl]amino]-4-methyl-5-oxopentyl]-2-(4-sulfanylbutanoylamino)phenoxy]-hydroxyimino-oxidophosphanium.

Molecular Properties

Compound Name[4-[(2R)-2-[[2-[(1R)-1-acetyloxy-4-methyl-3-(methylamino)pentyl]-1,3-thiazole-4-carbonyl]amino]-4-methyl-5-oxopentyl]-2-(4-sulfanylbutanoylamino)phenoxy]-hydroxyimino-oxidophosphanium
PubChem CID146303684
Molecular FormulaC29H42N5O8PS2
Molecular Weight683.79 g/mol
Exact Mass683.22
IUPAC Name[4-[(2R)-2-[[2-[(1R)-1-acetyloxy-4-methyl-3-(methylamino)pentyl]-1,3-thiazole-4-carbonyl]amino]-4-methyl-5-oxopentyl]-2-(4-sulfanylbutanoylamino)phenoxy]-hydroxyimino-oxidophosphanium
SMILESCNC(C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(O[P+]([O-])=NO)c(NC(=O)CCCS)c2)CC(C)C=O)cs1)C(C)C
InChIInChI=1S/C29H42N5O8PS2/c1-17(2)22(30-5)14-26(41-19(4)36)29-33-24(16-45-29)28(38)31-21(11-18(3)15-35)12-20-8-9-25(42-43(40)34-39)23(13-20)32-27(37)7-6-10-44/h8-9,13,15-18,21-22,26,30,39,44H,6-7,10-12,14H2,1-5H3,(H,31,38)(H,32,37)/t18?,21-,22?,26-/m1/s1
InChIKeyXABJMWZNBIDSJQ-LNIACBAFSA-N
XLogP4.22
TPSA191.37 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.79
LogP ≤ 54.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(4R)-4-[[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]-2-methyl-5-[4-(phosphonooxymethoxy)-3-(4-sulfanylbutanoylamino)phenyl]pentanoic acid
CID 161270833
(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)-3-[hydroxy(methyl)amino]-4-methyl-1-[4-[[(2R)-4-methyl-1-[3-(methylamino)-4-phosphonooxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate
CID 130374291
4-[[2-(1-acetyloxy-4-methyl-3-propan-2-ylpentyl)-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid
CID 142813638
(4R)-4-[[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]-5-[3-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-4-phosphonooxyphenyl]-2-methylpentanoic acid
CID 159382029
(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-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-phosphonooxycarbonyloxyphenyl]-2-methylpentanoic acid
CID 160628431
(2S,4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[[(3S)-3-methylpentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
CID 134494152
[(1R,3R)-1-(4-formyl-1,3-thiazol-2-yl)-4-methyl-3-(methylamino)pentyl] acetate
CID 146691205
(4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methyl-4-oxohexanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[[(7S)-11-amino-7-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-6-oxoundecanoyl]amino]-4-hydroxyphenyl]-2-methylpentanoic acid
CID 158327328
(4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylpentanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-4-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoyloxy]phenyl]-2-methylpentanoic acid
CID 146421453
[4-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-[(2S)-butan-2-yl]-5-(dimethylamino)-5-methylhexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]pentyl]-2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]phenyl] 3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoate;carbon dioxide
CID 158514461
(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

Frequently Asked Questions

What is the IUPAC name of [4-[(2R)-2-[[2-[(1R)-1-acetyloxy-4-methyl-3-(methylamino)pentyl]-1,3-thiazole-4-carbonyl]amino]-4-methyl-5-oxopentyl]-2-(4-sulfanylbutanoylamino)phenoxy]-hydroxyimino-oxidophosphanium?
The IUPAC name of [4-[(2R)-2-[[2-[(1R)-1-acetyloxy-4-methyl-3-(methylamino)pentyl]-1,3-thiazole-4-carbonyl]amino]-4-methyl-5-oxopentyl]-2-(4-sulfanylbutanoylamino)phenoxy]-hydroxyimino-oxidophosphanium (CID 146303684) is [4-[(2R)-2-[[2-[(1R)-1-acetyloxy-4-methyl-3-(methylamino)pentyl]-1,3-thiazole-4-carbonyl]amino]-4-methyl-5-oxopentyl]-2-(4-sulfanylbutanoylamino)phenoxy]-hydroxyimino-oxidophosphanium.
What is the SMILES notation for [4-[(2R)-2-[[2-[(1R)-1-acetyloxy-4-methyl-3-(methylamino)pentyl]-1,3-thiazole-4-carbonyl]amino]-4-methyl-5-oxopentyl]-2-(4-sulfanylbutanoylamino)phenoxy]-hydroxyimino-oxidophosphanium?
The canonical SMILES for [4-[(2R)-2-[[2-[(1R)-1-acetyloxy-4-methyl-3-(methylamino)pentyl]-1,3-thiazole-4-carbonyl]amino]-4-methyl-5-oxopentyl]-2-(4-sulfanylbutanoylamino)phenoxy]-hydroxyimino-oxidophosphanium is CNC(C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccc(O[P+]([O-])=NO)c(NC(=O)CCCS)c2)CC(C)C=O)cs1)C(C)C.
What is the InChIKey of [4-[(2R)-2-[[2-[(1R)-1-acetyloxy-4-methyl-3-(methylamino)pentyl]-1,3-thiazole-4-carbonyl]amino]-4-methyl-5-oxopentyl]-2-(4-sulfanylbutanoylamino)phenoxy]-hydroxyimino-oxidophosphanium?
The InChIKey is XABJMWZNBIDSJQ-LNIACBAFSA-N. The full InChI is InChI=1S/C29H42N5O8PS2/c1-17(2)22(30-5)14-26(41-19(4)36)29-33-24(16-45-29)28(38)31-21(11-18(3)15-35)12-20-8-9-25(42-43(40)34-39)23(13-20)32-27(37)7-6-10-44/h8-9,13,15-18,21-22,26,30,39,44H,6-7,10-12,14H2,1-5H3,(H,31,38)(H,32,37)/t18?,21-,22?,26-/m1/s1.
What are the key properties of [4-[(2R)-2-[[2-[(1R)-1-acetyloxy-4-methyl-3-(methylamino)pentyl]-1,3-thiazole-4-carbonyl]amino]-4-methyl-5-oxopentyl]-2-(4-sulfanylbutanoylamino)phenoxy]-hydroxyimino-oxidophosphanium?
[4-[(2R)-2-[[2-[(1R)-1-acetyloxy-4-methyl-3-(methylamino)pentyl]-1,3-thiazole-4-carbonyl]amino]-4-methyl-5-oxopentyl]-2-(4-sulfanylbutanoylamino)phenoxy]-hydroxyimino-oxidophosphanium has a molecular weight of 683.79 g/mol, XLogP of 4.22, 19 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R)-2-[[2-[(1R)-1-acetyloxy-4-methyl-3-(methylamino)pentyl]-1,3-thiazole-4-carbonyl]amino]-4-methyl-5-oxopentyl]-2-(4-sulfanylbutanoylamino)phenoxy]-hydroxyimino-oxidophosphanium is sourced from PubChem (CID 146303684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).