3-[[2-[(3-aminobenzoyl)amino]acetyl]amino]-2-[[2,6-dichloro-4-(1,1-dioxo-1,4-thiazinan-4-yl)benzoyl]amino]propanoic acid

C23H25Cl2N5O7S — CID 156753680

IUPAC3-[[2-[(3-aminobenzoyl)amino]acetyl]amino]-2-[[2,6-dichloro-4-(1,1-dioxo-1,4-thiazinan-4-yl)benzoyl]amino]propanoic acid
SMILESNc1cccc(C(=O)NCC(=O)NCC(NC(=O)c2c(Cl)cc(N3CCS(=O)(=O)CC3)cc2Cl)C(=O)O)c1
InChIInChI=1S/C23H25Cl2N5O7S/c24-16-9-15(30-4-6-38(36,37)7-5-30)10-17(25)20(16)22(33)29-18(23(34)35)11-27-19(31)12-28-21(32)13-2-1-3-14(26)8-13/h1-3,8-10,18H,4-7,11-12,26H2,(H,27,31)(H,28,32)(H,29,33)(H,34,35)
InChIKeyHKRDMNYMQNHELQ-UHFFFAOYSA-N
MW586.45 g/mol
LogP0.54
Rot. Bonds9

About 3-[[2-[(3-aminobenzoyl)amino]acetyl]amino]-2-[[2,6-dichloro-4-(1,1-dioxo-1,4-thiazinan-4-yl)benzoyl]amino]propanoic acid

3-[[2-[(3-aminobenzoyl)amino]acetyl]amino]-2-[[2,6-dichloro-4-(1,1-dioxo-1,4-thiazinan-4-yl)benzoyl]amino]propanoic acid (PubChem CID 156753680) has the molecular formula C23H25Cl2N5O7S and a molecular weight of 586.45 g/mol. Its IUPAC name is 3-[[2-[(3-aminobenzoyl)amino]acetyl]amino]-2-[[2,6-dichloro-4-(1,1-dioxo-1,4-thiazinan-4-yl)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[(3-aminobenzoyl)amino]acetyl]amino]-2-[[2,6-dichloro-4-(1,1-dioxo-1,4-thiazinan-4-yl)benzoyl]amino]propanoic acid
PubChem CID156753680
Molecular FormulaC23H25Cl2N5O7S
Molecular Weight586.45 g/mol
Exact Mass585.09
IUPAC Name3-[[2-[(3-aminobenzoyl)amino]acetyl]amino]-2-[[2,6-dichloro-4-(1,1-dioxo-1,4-thiazinan-4-yl)benzoyl]amino]propanoic acid
SMILESNc1cccc(C(=O)NCC(=O)NCC(NC(=O)c2c(Cl)cc(N3CCS(=O)(=O)CC3)cc2Cl)C(=O)O)c1
InChIInChI=1S/C23H25Cl2N5O7S/c24-16-9-15(30-4-6-38(36,37)7-5-30)10-17(25)20(16)22(33)29-18(23(34)35)11-27-19(31)12-28-21(32)13-2-1-3-14(26)8-13/h1-3,8-10,18H,4-7,11-12,26H2,(H,27,31)(H,28,32)(H,29,33)(H,34,35)
InChIKeyHKRDMNYMQNHELQ-UHFFFAOYSA-N
XLogP0.54
TPSA188.00 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.45
LogP ≤ 50.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[[2-[(3-aminobenzoyl)amino]acetyl]amino]-2-[[2,6-dichloro-4-(1,1-dioxo-1,4-thiazinan-4-yl)benzoyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-3-[[2-[[3-(diaminomethylamino)benzoyl]amino]acetyl]amino]-2-[(2,6-dichloro-4-morpholin-4-ylbenzoyl)amino]propanoate
CID 156753652
benzyl (2S)-3-[(2-aminoacetyl)amino]-2-[(2,6-dichloro-4-phenylbenzoyl)amino]propanoate;benzyl (2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-3-[[2-[[3-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)benzoyl]amino]acetyl]amino]propanoate;(2S)-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-3-[[2-[[3-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)benzoyl]amino]acetyl]amino]propanoic acid;3-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)benzoic acid;molecular hydrogen
CID 158777482
(2S)-2-[(3-aminobenzoyl)amino]-3-cyclopropylpropanoic acid
CID 112734855
4-amino-2-[(3-aminobenzoyl)amino]-4-oxobutanoic acid
CID 61156819
3-amino-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide
CID 119737424
2-[[2-[(3-chlorobenzoyl)amino]acetyl]amino]-4-hydroxybutanoic acid
CID 61244023
3-amino-N-(2-amino-2-oxoethyl)benzamide
CID 16775093
3-amino-N-(2-pyrrolidin-1-ylethyl)benzamide;dihydrochloride
CID 119834336
3-[(3-aminobenzoyl)amino]-2-methoxypropanoic acid
CID 106109026
3-amino-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 54861059
(2S)-2-[[2,6-dichloro-4-(3-phenylpyrrolidin-1-yl)benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid
CID 157035689
N-(2-amino-2-phenylethyl)-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide;dihydrochloride
CID 119529003

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(3-aminobenzoyl)amino]acetyl]amino]-2-[[2,6-dichloro-4-(1,1-dioxo-1,4-thiazinan-4-yl)benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[2-[(3-aminobenzoyl)amino]acetyl]amino]-2-[[2,6-dichloro-4-(1,1-dioxo-1,4-thiazinan-4-yl)benzoyl]amino]propanoic acid (CID 156753680) is 3-[[2-[(3-aminobenzoyl)amino]acetyl]amino]-2-[[2,6-dichloro-4-(1,1-dioxo-1,4-thiazinan-4-yl)benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-[(3-aminobenzoyl)amino]acetyl]amino]-2-[[2,6-dichloro-4-(1,1-dioxo-1,4-thiazinan-4-yl)benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-[(3-aminobenzoyl)amino]acetyl]amino]-2-[[2,6-dichloro-4-(1,1-dioxo-1,4-thiazinan-4-yl)benzoyl]amino]propanoic acid is Nc1cccc(C(=O)NCC(=O)NCC(NC(=O)c2c(Cl)cc(N3CCS(=O)(=O)CC3)cc2Cl)C(=O)O)c1.
What is the InChIKey of 3-[[2-[(3-aminobenzoyl)amino]acetyl]amino]-2-[[2,6-dichloro-4-(1,1-dioxo-1,4-thiazinan-4-yl)benzoyl]amino]propanoic acid?
The InChIKey is HKRDMNYMQNHELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N5O7S/c24-16-9-15(30-4-6-38(36,37)7-5-30)10-17(25)20(16)22(33)29-18(23(34)35)11-27-19(31)12-28-21(32)13-2-1-3-14(26)8-13/h1-3,8-10,18H,4-7,11-12,26H2,(H,27,31)(H,28,32)(H,29,33)(H,34,35).
What are the key properties of 3-[[2-[(3-aminobenzoyl)amino]acetyl]amino]-2-[[2,6-dichloro-4-(1,1-dioxo-1,4-thiazinan-4-yl)benzoyl]amino]propanoic acid?
3-[[2-[(3-aminobenzoyl)amino]acetyl]amino]-2-[[2,6-dichloro-4-(1,1-dioxo-1,4-thiazinan-4-yl)benzoyl]amino]propanoic acid has a molecular weight of 586.45 g/mol, XLogP of 0.54, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(3-aminobenzoyl)amino]acetyl]amino]-2-[[2,6-dichloro-4-(1,1-dioxo-1,4-thiazinan-4-yl)benzoyl]amino]propanoic acid is sourced from PubChem (CID 156753680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).