5-[[5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-(carboxymethylamino)-1-oxopentan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid

C28H36N6O10S — CID 3774067

IUPAC5-[[5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-(carboxymethylamino)-1-oxopentan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
SMILESCc1ccc(S(=O)(=O)N/C(N)=N/CCCC(NC(=O)C(CCC(=O)O)NC(=O)OCc2ccccc2)C(=O)NCC(=O)O)cc1
InChIInChI=1S/C28H36N6O10S/c1-18-9-11-20(12-10-18)45(42,43)34-27(29)30-15-5-8-21(25(39)31-16-24(37)38)32-26(40)22(13-14-23(35)36)33-28(41)44-17-19-6-3-2-4-7-19/h2-4,6-7,9-12,21-22H,5,8,13-17H2,1H3,(H,31,39)(H,32,40)(H,33,41)(H,35,36)(H,37,38)(H3,29,30,34)
InChIKeyNHFDRLCFEQNGPU-UHFFFAOYSA-N
MW648.70 g/mol
LogP0.21
Rot. Bonds17

About 5-[[5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-(carboxymethylamino)-1-oxopentan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid

5-[[5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-(carboxymethylamino)-1-oxopentan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid (PubChem CID 3774067) has the molecular formula C28H36N6O10S and a molecular weight of 648.70 g/mol. Its IUPAC name is 5-[[5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-(carboxymethylamino)-1-oxopentan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name5-[[5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-(carboxymethylamino)-1-oxopentan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
PubChem CID3774067
Molecular FormulaC28H36N6O10S
Molecular Weight648.70 g/mol
Exact Mass648.22
IUPAC Name5-[[5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-(carboxymethylamino)-1-oxopentan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
SMILESCc1ccc(S(=O)(=O)N/C(N)=N/CCCC(NC(=O)C(CCC(=O)O)NC(=O)OCc2ccccc2)C(=O)NCC(=O)O)cc1
InChIInChI=1S/C28H36N6O10S/c1-18-9-11-20(12-10-18)45(42,43)34-27(29)30-15-5-8-21(25(39)31-16-24(37)38)32-26(40)22(13-14-23(35)36)33-28(41)44-17-19-6-3-2-4-7-19/h2-4,6-7,9-12,21-22H,5,8,13-17H2,1H3,(H,31,39)(H,32,40)(H,33,41)(H,35,36)(H,37,38)(H3,29,30,34)
InChIKeyNHFDRLCFEQNGPU-UHFFFAOYSA-N
XLogP0.21
TPSA255.68 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.70
LogP ≤ 50.21
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 5-[[5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-(carboxymethylamino)-1-oxopentan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)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)-2-[[(2S)-2-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 131713880
5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 2802357
2-[[(2S)-2-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 175765671
methyl (2R,3R)-2-[[2-[[(2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetyl]amino]-3-hydroxybutanoate
CID 99638921
benzyl 2-[[(2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(benzylsulfonylamino)pentanoyl]amino]acetate
CID 15518378
(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid;cyclohexanamine
CID 75409804
benzyl 2-[[(2S)-2-[[(2S)-2-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetate
CID 10350601
benzyl N-[N'-[(4R)-5-[(2-amino-2-oxoethyl)amino]-4-[(4-methylphenyl)sulfonylamino]-5-oxopentyl]carbamimidoyl]carbamate
CID 26791358
2-[[(2S)-5-amino-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]acetic acid
CID 67799851
(4S)-5-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid
CID 175747976
(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 131713882
(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2,2-diphenylacetyl)amino]pentanoic acid
CID 3010413

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-(carboxymethylamino)-1-oxopentan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid?
The IUPAC name of 5-[[5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-(carboxymethylamino)-1-oxopentan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid (CID 3774067) is 5-[[5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-(carboxymethylamino)-1-oxopentan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid.
What is the SMILES notation for 5-[[5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-(carboxymethylamino)-1-oxopentan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid?
The canonical SMILES for 5-[[5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-(carboxymethylamino)-1-oxopentan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid is Cc1ccc(S(=O)(=O)N/C(N)=N/CCCC(NC(=O)C(CCC(=O)O)NC(=O)OCc2ccccc2)C(=O)NCC(=O)O)cc1.
What is the InChIKey of 5-[[5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-(carboxymethylamino)-1-oxopentan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid?
The InChIKey is NHFDRLCFEQNGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O10S/c1-18-9-11-20(12-10-18)45(42,43)34-27(29)30-15-5-8-21(25(39)31-16-24(37)38)32-26(40)22(13-14-23(35)36)33-28(41)44-17-19-6-3-2-4-7-19/h2-4,6-7,9-12,21-22H,5,8,13-17H2,1H3,(H,31,39)(H,32,40)(H,33,41)(H,35,36)(H,37,38)(H3,29,30,34).
What are the key properties of 5-[[5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-(carboxymethylamino)-1-oxopentan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid?
5-[[5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-(carboxymethylamino)-1-oxopentan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid has a molecular weight of 648.70 g/mol, XLogP of 0.21, 17 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-(carboxymethylamino)-1-oxopentan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 3774067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).