(3S)-3-[[2-[5-[3-(diaminomethylideneamino)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]acetyl]amino]-4-oxo-4-(4-phenylbutylamino)butanoic acid

C23H33N7O6 — CID 90886796

IUPAC(3S)-3-[[2-[5-[3-(diaminomethylideneamino)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]acetyl]amino]-4-oxo-4-(4-phenylbutylamino)butanoic acid
SMILESNC(N)=NCCCc1[nH]c(=O)n(CC(=O)N[C@@H](CC(=O)O)C(=O)NCCCCc2ccccc2)c1O
InChIInChI=1S/C23H33N7O6/c24-22(25)27-12-6-10-16-21(35)30(23(36)29-16)14-18(31)28-17(13-19(32)33)20(34)26-11-5-4-9-15-7-2-1-3-8-15/h1-3,7-8,17,35H,4-6,9-14H2,(H,26,34)(H,28,31)(H,29,36)(H,32,33)(H4,24,25,27)/t17-/m0/s1
InChIKeyGQXKCVGYGIEACH-KRWDZBQOSA-N
MW503.56 g/mol
LogP-0.81
Rot. Bonds15

About (3S)-3-[[2-[5-[3-(diaminomethylideneamino)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]acetyl]amino]-4-oxo-4-(4-phenylbutylamino)butanoic acid

(3S)-3-[[2-[5-[3-(diaminomethylideneamino)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]acetyl]amino]-4-oxo-4-(4-phenylbutylamino)butanoic acid (PubChem CID 90886796) has the molecular formula C23H33N7O6 and a molecular weight of 503.56 g/mol. Its IUPAC name is (3S)-3-[[2-[5-[3-(diaminomethylideneamino)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]acetyl]amino]-4-oxo-4-(4-phenylbutylamino)butanoic acid.

Molecular Properties

Compound Name(3S)-3-[[2-[5-[3-(diaminomethylideneamino)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]acetyl]amino]-4-oxo-4-(4-phenylbutylamino)butanoic acid
PubChem CID90886796
Molecular FormulaC23H33N7O6
Molecular Weight503.56 g/mol
Exact Mass503.25
IUPAC Name(3S)-3-[[2-[5-[3-(diaminomethylideneamino)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]acetyl]amino]-4-oxo-4-(4-phenylbutylamino)butanoic acid
SMILESNC(N)=NCCCc1[nH]c(=O)n(CC(=O)N[C@@H](CC(=O)O)C(=O)NCCCCc2ccccc2)c1O
InChIInChI=1S/C23H33N7O6/c24-22(25)27-12-6-10-16-21(35)30(23(36)29-16)14-18(31)28-17(13-19(32)33)20(34)26-11-5-4-9-15-7-2-1-3-8-15/h1-3,7-8,17,35H,4-6,9-14H2,(H,26,34)(H,28,31)(H,29,36)(H,32,33)(H4,24,25,27)/t17-/m0/s1
InChIKeyGQXKCVGYGIEACH-KRWDZBQOSA-N
XLogP-0.81
TPSA217.92 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.56
LogP ≤ 5-0.81
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

(3S)-4-[[(1S)-1-carboxy-2-naphthalen-2-ylethyl]amino]-3-[[2-[5-[3-(diaminomethylideneamino)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]acetyl]amino]-4-oxobutanoic acid
CID 91455526
4-[[1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 11632251
(3S)-3-acetamido-4-[[(1S)-1-carboxy-2-phenylethyl]-[5-[3-(diaminomethylideneamino)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]amino]-4-oxobutanoic acid
CID 54203540
(3S)-3-[[2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-(benzylamino)-4-oxobutanoic acid
CID 10459122
N-[1-[4-(3-aminopropylamino)butylamino]-1-oxo-4-phenylbutan-2-yl]-7-(diaminomethylideneamino)heptanamide
CID 54581604
N-[3-(diaminomethylideneamino)propyl]-2-[2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]acetamide;trihydrochloride
CID 162320818
1-[2-[[(2R)-1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]cyclopropane-1-carboxylic acid
CID 11682835
(4R)-5-[4-(4-carbamimidoylphenyl)butylamino]-5-oxo-4-(3-phenylpropanoylamino)pentanoic acid
CID 15391509
(3S)-3-[4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]butanoylamino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
CID 71500402
3-[[5-(diaminomethylideneamino)-2-[[2-[2-hydroxy-6-oxo-5-[(2-phenylacetyl)amino]-2-(1-phenylbutan-2-yl)piperidin-1-yl]acetyl]amino]pentanoyl]amino]-4-oxo-4-(2-phenylethylamino)butanoic acid
CID 163779945
(4S)-4-amino-5-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-5-oxopentanoic acid;4-hydroxybenzoic acid
CID 67111871
(4S)-5-oxo-4-[(4-phenylbenzoyl)amino]-5-(4-phenylbutylamino)pentanoic acid
CID 67332259

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-[5-[3-(diaminomethylideneamino)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]acetyl]amino]-4-oxo-4-(4-phenylbutylamino)butanoic acid?
The IUPAC name of (3S)-3-[[2-[5-[3-(diaminomethylideneamino)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]acetyl]amino]-4-oxo-4-(4-phenylbutylamino)butanoic acid (CID 90886796) is (3S)-3-[[2-[5-[3-(diaminomethylideneamino)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]acetyl]amino]-4-oxo-4-(4-phenylbutylamino)butanoic acid.
What is the SMILES notation for (3S)-3-[[2-[5-[3-(diaminomethylideneamino)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]acetyl]amino]-4-oxo-4-(4-phenylbutylamino)butanoic acid?
The canonical SMILES for (3S)-3-[[2-[5-[3-(diaminomethylideneamino)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]acetyl]amino]-4-oxo-4-(4-phenylbutylamino)butanoic acid is NC(N)=NCCCc1[nH]c(=O)n(CC(=O)N[C@@H](CC(=O)O)C(=O)NCCCCc2ccccc2)c1O.
What is the InChIKey of (3S)-3-[[2-[5-[3-(diaminomethylideneamino)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]acetyl]amino]-4-oxo-4-(4-phenylbutylamino)butanoic acid?
The InChIKey is GQXKCVGYGIEACH-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H33N7O6/c24-22(25)27-12-6-10-16-21(35)30(23(36)29-16)14-18(31)28-17(13-19(32)33)20(34)26-11-5-4-9-15-7-2-1-3-8-15/h1-3,7-8,17,35H,4-6,9-14H2,(H,26,34)(H,28,31)(H,29,36)(H,32,33)(H4,24,25,27)/t17-/m0/s1.
What are the key properties of (3S)-3-[[2-[5-[3-(diaminomethylideneamino)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]acetyl]amino]-4-oxo-4-(4-phenylbutylamino)butanoic acid?
(3S)-3-[[2-[5-[3-(diaminomethylideneamino)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]acetyl]amino]-4-oxo-4-(4-phenylbutylamino)butanoic acid has a molecular weight of 503.56 g/mol, XLogP of -0.81, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-[5-[3-(diaminomethylideneamino)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]acetyl]amino]-4-oxo-4-(4-phenylbutylamino)butanoic acid is sourced from PubChem (CID 90886796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).