(4S)-5-[[2-[[(2S)-7-amino-7-imino-1-oxoheptan-2-yl]amino]-2-oxoethyl]-methylamino]-4-[(2-carbamimidoylphenyl)sulfonylamino]-5-oxopentanoic acid

C22H33N7O7S — CID 159030826

IUPAC(4S)-5-[[2-[[(2S)-7-amino-7-imino-1-oxoheptan-2-yl]amino]-2-oxoethyl]-methylamino]-4-[(2-carbamimidoylphenyl)sulfonylamino]-5-oxopentanoic acid
SMILES[H]/N=C(\N)CCCC[C@@H](C=O)NC(=O)CN(C)C(=O)[C@H](CCC(=O)O)NS(=O)(=O)c1ccccc1/C(N)=N/[H]
InChIInChI=1S/C22H33N7O7S/c1-29(12-19(31)27-14(13-30)6-2-5-9-18(23)24)22(34)16(10-11-20(32)33)28-37(35,36)17-8-4-3-7-15(17)21(25)26/h3-4,7-8,13-14,16,28H,2,5-6,9-12H2,1H3,(H3,23,24)(H3,25,26)(H,27,31)(H,32,33)/t14-,16-/m0/s1
InChIKeyJUWANRNBBKLQCT-HOCLYGCPSA-N
MW539.62 g/mol
LogP-0.88
Rot. Bonds17

About (4S)-5-[[2-[[(2S)-7-amino-7-imino-1-oxoheptan-2-yl]amino]-2-oxoethyl]-methylamino]-4-[(2-carbamimidoylphenyl)sulfonylamino]-5-oxopentanoic acid

(4S)-5-[[2-[[(2S)-7-amino-7-imino-1-oxoheptan-2-yl]amino]-2-oxoethyl]-methylamino]-4-[(2-carbamimidoylphenyl)sulfonylamino]-5-oxopentanoic acid (PubChem CID 159030826) has the molecular formula C22H33N7O7S and a molecular weight of 539.62 g/mol. Its IUPAC name is (4S)-5-[[2-[[(2S)-7-amino-7-imino-1-oxoheptan-2-yl]amino]-2-oxoethyl]-methylamino]-4-[(2-carbamimidoylphenyl)sulfonylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-[[2-[[(2S)-7-amino-7-imino-1-oxoheptan-2-yl]amino]-2-oxoethyl]-methylamino]-4-[(2-carbamimidoylphenyl)sulfonylamino]-5-oxopentanoic acid
PubChem CID159030826
Molecular FormulaC22H33N7O7S
Molecular Weight539.62 g/mol
Exact Mass539.22
IUPAC Name(4S)-5-[[2-[[(2S)-7-amino-7-imino-1-oxoheptan-2-yl]amino]-2-oxoethyl]-methylamino]-4-[(2-carbamimidoylphenyl)sulfonylamino]-5-oxopentanoic acid
SMILES[H]/N=C(\N)CCCC[C@@H](C=O)NC(=O)CN(C)C(=O)[C@H](CCC(=O)O)NS(=O)(=O)c1ccccc1/C(N)=N/[H]
InChIInChI=1S/C22H33N7O7S/c1-29(12-19(31)27-14(13-30)6-2-5-9-18(23)24)22(34)16(10-11-20(32)33)28-37(35,36)17-8-4-3-7-15(17)21(25)26/h3-4,7-8,13-14,16,28H,2,5-6,9-12H2,1H3,(H3,23,24)(H3,25,26)(H,27,31)(H,32,33)/t14-,16-/m0/s1
InChIKeyJUWANRNBBKLQCT-HOCLYGCPSA-N
XLogP-0.88
TPSA249.69 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.62
LogP ≤ 5-0.88
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4S)-5-[[2-[[(2S)-7-amino-7-imino-1-oxoheptan-2-yl]amino]-2-oxoethyl]-methylamino]-4-[(2-carbamimidoylphenyl)sulfonylamino]-5-oxopentanoic 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

4-[(2-carbamimidoylphenyl)sulfonylamino]-5-[[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]-5-oxopentanoic acid
CID 10289582
(2R)-N-[2-[[(2S)-6-amino-6-imino-1-oxohexan-2-yl]amino]-2-oxoethyl]-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)-N-methylpentanamide
CID 101001340
(2R)-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)-N-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-N-methylpentanamide
CID 91012140
(2S)-2-[(3-carbamimidoylphenyl)methylsulfonylamino]-N-[2-[[(2S)-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-2-oxoethyl]-N-methyl-4-(2H-tetrazol-5-yl)butanamide
CID 130388717
methyl 5-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]-5-oxo-4-[(3-propanimidoylphenyl)methylsulfonylamino]pentanoate
CID 146816696
methyl 5-[[2-[[5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]-4-[[3-(N'-methylcarbamimidoyl)phenyl]methylsulfonylamino]-5-oxopentanoate
CID 10196750
4-(2-carbamimidoylanilino)-4-oxobutanoic acid
CID 54028141
(4S)-4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-[carboxymethyl(methyl)amino]-5-oxopentanoic acid
CID 23728980
(4S)-5-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-4-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 22813242
3-[4-(4-carbamimidoylphenoxy)butanoylamino]-2-[(2-methoxyphenyl)sulfonylamino]propanoic acid
CID 18794162
N-[(2S)-6-amino-1-oxohexan-2-yl]-2-methylbenzenesulfonamide
CID 173369757
2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]-methylamino]-1-[cyclopropyl-(3-ethoxy-3-oxopropyl)amino]-1,4-dioxobutan-2-yl]sulfamoyl]benzoic acid
CID 70050268

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[2-[[(2S)-7-amino-7-imino-1-oxoheptan-2-yl]amino]-2-oxoethyl]-methylamino]-4-[(2-carbamimidoylphenyl)sulfonylamino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-[[2-[[(2S)-7-amino-7-imino-1-oxoheptan-2-yl]amino]-2-oxoethyl]-methylamino]-4-[(2-carbamimidoylphenyl)sulfonylamino]-5-oxopentanoic acid (CID 159030826) is (4S)-5-[[2-[[(2S)-7-amino-7-imino-1-oxoheptan-2-yl]amino]-2-oxoethyl]-methylamino]-4-[(2-carbamimidoylphenyl)sulfonylamino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-[[2-[[(2S)-7-amino-7-imino-1-oxoheptan-2-yl]amino]-2-oxoethyl]-methylamino]-4-[(2-carbamimidoylphenyl)sulfonylamino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-[[2-[[(2S)-7-amino-7-imino-1-oxoheptan-2-yl]amino]-2-oxoethyl]-methylamino]-4-[(2-carbamimidoylphenyl)sulfonylamino]-5-oxopentanoic acid is [H]/N=C(\N)CCCC[C@@H](C=O)NC(=O)CN(C)C(=O)[C@H](CCC(=O)O)NS(=O)(=O)c1ccccc1/C(N)=N/[H].
What is the InChIKey of (4S)-5-[[2-[[(2S)-7-amino-7-imino-1-oxoheptan-2-yl]amino]-2-oxoethyl]-methylamino]-4-[(2-carbamimidoylphenyl)sulfonylamino]-5-oxopentanoic acid?
The InChIKey is JUWANRNBBKLQCT-HOCLYGCPSA-N. The full InChI is InChI=1S/C22H33N7O7S/c1-29(12-19(31)27-14(13-30)6-2-5-9-18(23)24)22(34)16(10-11-20(32)33)28-37(35,36)17-8-4-3-7-15(17)21(25)26/h3-4,7-8,13-14,16,28H,2,5-6,9-12H2,1H3,(H3,23,24)(H3,25,26)(H,27,31)(H,32,33)/t14-,16-/m0/s1.
What are the key properties of (4S)-5-[[2-[[(2S)-7-amino-7-imino-1-oxoheptan-2-yl]amino]-2-oxoethyl]-methylamino]-4-[(2-carbamimidoylphenyl)sulfonylamino]-5-oxopentanoic acid?
(4S)-5-[[2-[[(2S)-7-amino-7-imino-1-oxoheptan-2-yl]amino]-2-oxoethyl]-methylamino]-4-[(2-carbamimidoylphenyl)sulfonylamino]-5-oxopentanoic acid has a molecular weight of 539.62 g/mol, XLogP of -0.88, 17 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[[2-[[(2S)-7-amino-7-imino-1-oxoheptan-2-yl]amino]-2-oxoethyl]-methylamino]-4-[(2-carbamimidoylphenyl)sulfonylamino]-5-oxopentanoic acid is sourced from PubChem (CID 159030826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).