(2S)-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]-3-[[(2-fluoroethylamino)-hydrazinylmethylidene]amino]propanoic acid

C22H26Cl2FN5O5 — CID 88568096

IUPAC(2S)-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]-3-[[(2-fluoroethylamino)-hydrazinylmethylidene]amino]propanoic acid
SMILESNN/C(=N/C[C@H](NC(=O)c1c(Cl)cc(CCC(O)c2cccc(O)c2)cc1Cl)C(=O)O)NCCF
InChIInChI=1S/C22H26Cl2FN5O5/c23-15-8-12(4-5-18(32)13-2-1-3-14(31)10-13)9-16(24)19(15)20(33)29-17(21(34)35)11-28-22(30-26)27-7-6-25/h1-3,8-10,17-18,31-32H,4-7,11,26H2,(H,29,33)(H,34,35)(H2,27,28,30)/t17-,18?/m0/s1
InChIKeyAFKBIYWOYZWIPG-ZENAZSQFSA-N
MW530.38 g/mol
LogP1.93
Rot. Bonds11

About (2S)-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]-3-[[(2-fluoroethylamino)-hydrazinylmethylidene]amino]propanoic acid

(2S)-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]-3-[[(2-fluoroethylamino)-hydrazinylmethylidene]amino]propanoic acid (PubChem CID 88568096) has the molecular formula C22H26Cl2FN5O5 and a molecular weight of 530.38 g/mol. Its IUPAC name is (2S)-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]-3-[[(2-fluoroethylamino)-hydrazinylmethylidene]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]-3-[[(2-fluoroethylamino)-hydrazinylmethylidene]amino]propanoic acid
PubChem CID88568096
Molecular FormulaC22H26Cl2FN5O5
Molecular Weight530.38 g/mol
Exact Mass529.13
IUPAC Name(2S)-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]-3-[[(2-fluoroethylamino)-hydrazinylmethylidene]amino]propanoic acid
SMILESNN/C(=N/C[C@H](NC(=O)c1c(Cl)cc(CCC(O)c2cccc(O)c2)cc1Cl)C(=O)O)NCCF
InChIInChI=1S/C22H26Cl2FN5O5/c23-15-8-12(4-5-18(32)13-2-1-3-14(31)10-13)9-16(24)19(15)20(33)29-17(21(34)35)11-28-22(30-26)27-7-6-25/h1-3,8-10,17-18,31-32H,4-7,11,26H2,(H,29,33)(H,34,35)(H2,27,28,30)/t17-,18?/m0/s1
InChIKeyAFKBIYWOYZWIPG-ZENAZSQFSA-N
XLogP1.93
TPSA169.30 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.38
LogP ≤ 51.93
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]-3-[[(2-fluoroethylamino)-hydrazinylmethylidene]amino]propanoic acid with MolForge

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Related Compounds

3-[[(cyanoamino)-(2-methoxyethylamino)methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid
CID 73155332
(2S)-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid
CID 11965430
(2S)-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]-3-[[(2R)-pyrrolidine-2-carbonyl]amino]propanoic acid
CID 11591756
2-[[2,6-dichloro-4-[3-(3-chlorophenyl)-3-hydroxypropyl]benzoyl]amino]-3-(piperidine-4-carbonylamino)propanoic acid
CID 20610014
(2S)-2-[[2,6-dichloro-4-[3-(3-chlorophenyl)-3-hydroxypropyl]benzoyl]amino]-3-(piperidine-4-carbonylamino)propanoic acid;(2S)-2-[[2,6-dichloro-4-[3-(3-chlorophenyl)-3-hydroxypropyl]benzoyl]amino]-3-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-2-[[2,6-dichloro-4-[3-(3-chlorophenyl)-3-hydroxypropyl]benzoyl]amino]-3-[[(4R)-1,3-thiazolidine-4-carbonyl]amino]propanoic acid;(2S)-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]-3-[[(2R)-pyrrolidine-2-carbonyl]amino]propanoic acid;(2S)-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]-3-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoic acid
CID 162144227
[3-hydroxy-3-(3-hydroxyphenyl)propyl]carbamic acid
CID 67296637
(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[[(cyanoamino)-pyrrolidin-1-ylmethylidene]amino]propanoic acid;(2S)-2-[[2-(1-benzofuran-2-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-[3-[(1S)-1-hydroxyethyl]phenyl]propanoic acid;(2S)-3-[[(cyanoamino)-(2-fluoroethylamino)methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid;(2S)-3-[[(cyanoamino)-[(3S)-3-hydroxypyrrolidin-1-yl]methyl]amino]-2-[[5,7-dichloro-2-(furo[2,3-b]pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid;(2S)-2-[[2,6-dichloro-4-[(4-chlorophenyl)methylcarbamoyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
CID 162069453
(2S)-3-[2,2-bis(2-hydroxyethyl)hydrazinyl]-2-[[5,7-dichloro-2-[3-hydroxy-3-(3-hydroxyphenyl)propyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]propanoic acid
CID 129142141
3-[3-(3-chlorophenyl)-3-hydroxypropyl]phenol
CID 141037796
2-[[2,6-dichloro-4-[2-[(3-hydroxyphenyl)-methylphosphoryl]ethyl]benzoyl]amino]-3-(thiophen-2-ylamino)propanoic acid
CID 175047292
(2S)-2-[[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 68819977
2-(3-hydroxyphenyl)-N-[(3S)-3-hydroxy-3-phenylpropyl]acetamide
CID 97014799

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]-3-[[(2-fluoroethylamino)-hydrazinylmethylidene]amino]propanoic acid?
The IUPAC name of (2S)-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]-3-[[(2-fluoroethylamino)-hydrazinylmethylidene]amino]propanoic acid (CID 88568096) is (2S)-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]-3-[[(2-fluoroethylamino)-hydrazinylmethylidene]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]-3-[[(2-fluoroethylamino)-hydrazinylmethylidene]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]-3-[[(2-fluoroethylamino)-hydrazinylmethylidene]amino]propanoic acid is NN/C(=N/C[C@H](NC(=O)c1c(Cl)cc(CCC(O)c2cccc(O)c2)cc1Cl)C(=O)O)NCCF.
What is the InChIKey of (2S)-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]-3-[[(2-fluoroethylamino)-hydrazinylmethylidene]amino]propanoic acid?
The InChIKey is AFKBIYWOYZWIPG-ZENAZSQFSA-N. The full InChI is InChI=1S/C22H26Cl2FN5O5/c23-15-8-12(4-5-18(32)13-2-1-3-14(31)10-13)9-16(24)19(15)20(33)29-17(21(34)35)11-28-22(30-26)27-7-6-25/h1-3,8-10,17-18,31-32H,4-7,11,26H2,(H,29,33)(H,34,35)(H2,27,28,30)/t17-,18?/m0/s1.
What are the key properties of (2S)-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]-3-[[(2-fluoroethylamino)-hydrazinylmethylidene]amino]propanoic acid?
(2S)-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]-3-[[(2-fluoroethylamino)-hydrazinylmethylidene]amino]propanoic acid has a molecular weight of 530.38 g/mol, XLogP of 1.93, 11 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]-3-[[(2-fluoroethylamino)-hydrazinylmethylidene]amino]propanoic acid is sourced from PubChem (CID 88568096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).