(2S)-2-[[3-(3-acetylanilino)-3-oxopropanoyl]-[(3,4-dichlorophenyl)methylamino]amino]-5-(diaminomethylideneamino)pentanoic acid

C24H28Cl2N6O5 — CID 70189514

IUPAC(2S)-2-[[3-(3-acetylanilino)-3-oxopropanoyl]-[(3,4-dichlorophenyl)methylamino]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESCC(=O)c1cccc(NC(=O)CC(=O)N(NCc2ccc(Cl)c(Cl)c2)[C@@H](CCCN=C(N)N)C(=O)O)c1
InChIInChI=1S/C24H28Cl2N6O5/c1-14(33)16-4-2-5-17(11-16)31-21(34)12-22(35)32(20(23(36)37)6-3-9-29-24(27)28)30-13-15-7-8-18(25)19(26)10-15/h2,4-5,7-8,10-11,20,30H,3,6,9,12-13H2,1H3,(H,31,34)(H,36,37)(H4,27,28,29)/t20-/m0/s1
InChIKeyFOFIZHVBXSDFIA-FQEVSTJZSA-N
MW551.43 g/mol
LogP2.56
Rot. Bonds13

About (2S)-2-[[3-(3-acetylanilino)-3-oxopropanoyl]-[(3,4-dichlorophenyl)methylamino]amino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[[3-(3-acetylanilino)-3-oxopropanoyl]-[(3,4-dichlorophenyl)methylamino]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 70189514) has the molecular formula C24H28Cl2N6O5 and a molecular weight of 551.43 g/mol. Its IUPAC name is (2S)-2-[[3-(3-acetylanilino)-3-oxopropanoyl]-[(3,4-dichlorophenyl)methylamino]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-(3-acetylanilino)-3-oxopropanoyl]-[(3,4-dichlorophenyl)methylamino]amino]-5-(diaminomethylideneamino)pentanoic acid
PubChem CID70189514
Molecular FormulaC24H28Cl2N6O5
Molecular Weight551.43 g/mol
Exact Mass550.15
IUPAC Name(2S)-2-[[3-(3-acetylanilino)-3-oxopropanoyl]-[(3,4-dichlorophenyl)methylamino]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESCC(=O)c1cccc(NC(=O)CC(=O)N(NCc2ccc(Cl)c(Cl)c2)[C@@H](CCCN=C(N)N)C(=O)O)c1
InChIInChI=1S/C24H28Cl2N6O5/c1-14(33)16-4-2-5-17(11-16)31-21(34)12-22(35)32(20(23(36)37)6-3-9-29-24(27)28)30-13-15-7-8-18(25)19(26)10-15/h2,4-5,7-8,10-11,20,30H,3,6,9,12-13H2,1H3,(H,31,34)(H,36,37)(H4,27,28,29)/t20-/m0/s1
InChIKeyFOFIZHVBXSDFIA-FQEVSTJZSA-N
XLogP2.56
TPSA180.21 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.43
LogP ≤ 52.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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-[[3-(3-acetylanilino)-3-oxopropanoyl]-[(3,4-dichlorophenyl)methylamino]amino]-5-(diaminomethylideneamino)pentanoic 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

(2S)-5-(diaminomethylideneamino)-2-[[(3,4-dichlorophenyl)methylamino]-[3-oxo-3-(4-phenoxyanilino)propanoyl]amino]pentanoic acid
CID 70189968
(2S)-5-(diaminomethylideneamino)-2-[[(3,4-dichlorophenyl)methylamino]-[2-[4-(trifluoromethoxy)phenyl]sulfonylacetyl]amino]pentanoic acid
CID 54483030
N-[(4-acetylphenyl)methyl]-2-[bis(2-phenylacetyl)amino]-5-(diaminomethylideneamino)pentanamide
CID 67015262
3-(3-acetylphenyl)-1-[(3,4-dichlorophenyl)methyl]-1-(3-hydroxypropyl)urea
CID 52821871
(2R)-4-(3-acetylanilino)-2-(dimethylamino)-4-oxobutanoic acid
CID 2140649
N'-(3-acetylphenyl)-N-benzylpropanediamide
CID 108945305
[3-[(3,4-dichlorophenyl)methylamino]phenyl]urea
CID 43744497
N-(3-acetylphenyl)-3-(4-chlorophenyl)propanamide
CID 19220931
(2S)-2-[acetyl-[(4-phenoxyphenyl)carbamoyl]amino]-5-(diaminomethylideneamino)-2-[(3,4-dichlorophenyl)methylamino]pentanoic acid
CID 54502148
N-(3-acetylphenyl)-2-[(4-chlorophenyl)methylamino]acetamide
CID 108998163
[2-(3-acetylanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate
CID 2339779
methyl 3-[3-(3,4-dichlorophenyl)propanoylamino]benzoate
CID 100595486

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-(3-acetylanilino)-3-oxopropanoyl]-[(3,4-dichlorophenyl)methylamino]amino]-5-(diaminomethylideneamino)pentanoic acid?
The IUPAC name of (2S)-2-[[3-(3-acetylanilino)-3-oxopropanoyl]-[(3,4-dichlorophenyl)methylamino]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 70189514) is (2S)-2-[[3-(3-acetylanilino)-3-oxopropanoyl]-[(3,4-dichlorophenyl)methylamino]amino]-5-(diaminomethylideneamino)pentanoic acid.
What is the SMILES notation for (2S)-2-[[3-(3-acetylanilino)-3-oxopropanoyl]-[(3,4-dichlorophenyl)methylamino]amino]-5-(diaminomethylideneamino)pentanoic acid?
The canonical SMILES for (2S)-2-[[3-(3-acetylanilino)-3-oxopropanoyl]-[(3,4-dichlorophenyl)methylamino]amino]-5-(diaminomethylideneamino)pentanoic acid is CC(=O)c1cccc(NC(=O)CC(=O)N(NCc2ccc(Cl)c(Cl)c2)[C@@H](CCCN=C(N)N)C(=O)O)c1.
What is the InChIKey of (2S)-2-[[3-(3-acetylanilino)-3-oxopropanoyl]-[(3,4-dichlorophenyl)methylamino]amino]-5-(diaminomethylideneamino)pentanoic acid?
The InChIKey is FOFIZHVBXSDFIA-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H28Cl2N6O5/c1-14(33)16-4-2-5-17(11-16)31-21(34)12-22(35)32(20(23(36)37)6-3-9-29-24(27)28)30-13-15-7-8-18(25)19(26)10-15/h2,4-5,7-8,10-11,20,30H,3,6,9,12-13H2,1H3,(H,31,34)(H,36,37)(H4,27,28,29)/t20-/m0/s1.
What are the key properties of (2S)-2-[[3-(3-acetylanilino)-3-oxopropanoyl]-[(3,4-dichlorophenyl)methylamino]amino]-5-(diaminomethylideneamino)pentanoic acid?
(2S)-2-[[3-(3-acetylanilino)-3-oxopropanoyl]-[(3,4-dichlorophenyl)methylamino]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 551.43 g/mol, XLogP of 2.56, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-(3-acetylanilino)-3-oxopropanoyl]-[(3,4-dichlorophenyl)methylamino]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 70189514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).