[1-[1-[(4-carboxybenzoyl)amino]quinolin-1-ium-2-yl]sulfanyl-3-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-2-hydroxy-5-methylhexan-2-yl]-oxophosphanium

C31H38N3O8PS+2 — CID 123743646

IUPAC[1-[1-[(4-carboxybenzoyl)amino]quinolin-1-ium-2-yl]sulfanyl-3-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-2-hydroxy-5-methylhexan-2-yl]-oxophosphanium
SMILESCC(C)CC(C(=O)N[C@@H](CC(C)C)C(=O)O)C(O)(CSc1ccc2ccccc2[n+]1NC(=O)c1ccc(C(=O)O)cc1)[PH+]=O
InChIInChI=1S/C31H36N3O8PS/c1-18(2)15-23(28(36)32-24(30(39)40)16-19(3)4)31(41,43-42)17-44-26-14-13-20-7-5-6-8-25(20)34(26)33-27(35)21-9-11-22(12-10-21)29(37)38/h5-14,18-19,23-24,41H,15-17H2,1-4H3,(H3-,32,33,35,36,37,38,39,40)/p+2/t23?,24-,31?/m0/s1
InChIKeyPPHRMOMWJJWVHK-JIULZDTGSA-P
MW643.70 g/mol
LogP4.29
Rot. Bonds15

About [1-[1-[(4-carboxybenzoyl)amino]quinolin-1-ium-2-yl]sulfanyl-3-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-2-hydroxy-5-methylhexan-2-yl]-oxophosphanium

[1-[1-[(4-carboxybenzoyl)amino]quinolin-1-ium-2-yl]sulfanyl-3-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-2-hydroxy-5-methylhexan-2-yl]-oxophosphanium (PubChem CID 123743646) has the molecular formula C31H38N3O8PS+2 and a molecular weight of 643.70 g/mol. Its IUPAC name is [1-[1-[(4-carboxybenzoyl)amino]quinolin-1-ium-2-yl]sulfanyl-3-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-2-hydroxy-5-methylhexan-2-yl]-oxophosphanium.

Molecular Properties

Compound Name[1-[1-[(4-carboxybenzoyl)amino]quinolin-1-ium-2-yl]sulfanyl-3-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-2-hydroxy-5-methylhexan-2-yl]-oxophosphanium
PubChem CID123743646
Molecular FormulaC31H38N3O8PS+2
Molecular Weight643.70 g/mol
Exact Mass643.21
IUPAC Name[1-[1-[(4-carboxybenzoyl)amino]quinolin-1-ium-2-yl]sulfanyl-3-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-2-hydroxy-5-methylhexan-2-yl]-oxophosphanium
SMILESCC(C)CC(C(=O)N[C@@H](CC(C)C)C(=O)O)C(O)(CSc1ccc2ccccc2[n+]1NC(=O)c1ccc(C(=O)O)cc1)[PH+]=O
InChIInChI=1S/C31H36N3O8PS/c1-18(2)15-23(28(36)32-24(30(39)40)16-19(3)4)31(41,43-42)17-44-26-14-13-20-7-5-6-8-25(20)34(26)33-27(35)21-9-11-22(12-10-21)29(37)38/h5-14,18-19,23-24,41H,15-17H2,1-4H3,(H3-,32,33,35,36,37,38,39,40)/p+2/t23?,24-,31?/m0/s1
InChIKeyPPHRMOMWJJWVHK-JIULZDTGSA-P
XLogP4.29
TPSA173.98 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.70
LogP ≤ 54.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(3-carboxy-2-hydroxy-5-methyl-1-quinolin-2-ylsulfanylhexan-2-yl)-oxophosphanium
CID 159200601
4-methyl-2-[(4-phenylbenzoyl)amino]pentanoic acid
CID 17380410
(2R)-2-[[2-[(4-methoxybenzoyl)amino]-2-phenylacetyl]amino]-4-methylpentanoic acid
CID 119364694
(2S)-4-methyl-2-(2-phenylpropanoylamino)pentanoic acid
CID 114028706
4-methyl-2-[[4-(phenylcarbamoyl)benzoyl]amino]pentanoic acid
CID 120516103
(2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 7324596
(2S)-2-[(4-ethylbenzoyl)amino]-4-methylpentanoic acid
CID 971688
2-[(4-benzamidobenzoyl)amino]-4-methylpentanoic acid
CID 119188161
(2R)-4-methyl-2-(3-phenylsulfanylpropanoylamino)pentanoic acid
CID 78975535
2-[(4-acetylbenzoyl)amino]-4-methylpentanoic acid
CID 119188047
(2S)-2-[(4-acetylbenzoyl)amino]-4-methylpentanoic acid
CID 119361717
(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-5,5-diphenylpentanoyl]amino]-4-methylpentanoic acid
CID 51356563

Frequently Asked Questions

What is the IUPAC name of [1-[1-[(4-carboxybenzoyl)amino]quinolin-1-ium-2-yl]sulfanyl-3-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-2-hydroxy-5-methylhexan-2-yl]-oxophosphanium?
The IUPAC name of [1-[1-[(4-carboxybenzoyl)amino]quinolin-1-ium-2-yl]sulfanyl-3-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-2-hydroxy-5-methylhexan-2-yl]-oxophosphanium (CID 123743646) is [1-[1-[(4-carboxybenzoyl)amino]quinolin-1-ium-2-yl]sulfanyl-3-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-2-hydroxy-5-methylhexan-2-yl]-oxophosphanium.
What is the SMILES notation for [1-[1-[(4-carboxybenzoyl)amino]quinolin-1-ium-2-yl]sulfanyl-3-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-2-hydroxy-5-methylhexan-2-yl]-oxophosphanium?
The canonical SMILES for [1-[1-[(4-carboxybenzoyl)amino]quinolin-1-ium-2-yl]sulfanyl-3-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-2-hydroxy-5-methylhexan-2-yl]-oxophosphanium is CC(C)CC(C(=O)N[C@@H](CC(C)C)C(=O)O)C(O)(CSc1ccc2ccccc2[n+]1NC(=O)c1ccc(C(=O)O)cc1)[PH+]=O.
What is the InChIKey of [1-[1-[(4-carboxybenzoyl)amino]quinolin-1-ium-2-yl]sulfanyl-3-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-2-hydroxy-5-methylhexan-2-yl]-oxophosphanium?
The InChIKey is PPHRMOMWJJWVHK-JIULZDTGSA-P. The full InChI is InChI=1S/C31H36N3O8PS/c1-18(2)15-23(28(36)32-24(30(39)40)16-19(3)4)31(41,43-42)17-44-26-14-13-20-7-5-6-8-25(20)34(26)33-27(35)21-9-11-22(12-10-21)29(37)38/h5-14,18-19,23-24,41H,15-17H2,1-4H3,(H3-,32,33,35,36,37,38,39,40)/p+2/t23?,24-,31?/m0/s1.
What are the key properties of [1-[1-[(4-carboxybenzoyl)amino]quinolin-1-ium-2-yl]sulfanyl-3-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-2-hydroxy-5-methylhexan-2-yl]-oxophosphanium?
[1-[1-[(4-carboxybenzoyl)amino]quinolin-1-ium-2-yl]sulfanyl-3-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-2-hydroxy-5-methylhexan-2-yl]-oxophosphanium has a molecular weight of 643.70 g/mol, XLogP of 4.29, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-[(4-carboxybenzoyl)amino]quinolin-1-ium-2-yl]sulfanyl-3-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-2-hydroxy-5-methylhexan-2-yl]-oxophosphanium is sourced from PubChem (CID 123743646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).