(3S)-4-benzamido-3-[[2-[5-(diaminomethylideneamino)pentanoylamino]acetyl]amino]-4-oxobutanoic acid

C19H26N6O6 — CID 70063041

IUPAC(3S)-4-benzamido-3-[[2-[5-(diaminomethylideneamino)pentanoylamino]acetyl]amino]-4-oxobutanoic acid
SMILESNC(N)=NCCCCC(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NC(=O)c1ccccc1
InChIInChI=1S/C19H26N6O6/c20-19(21)22-9-5-4-8-14(26)23-11-15(27)24-13(10-16(28)29)18(31)25-17(30)12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2,(H,23,26)(H,24,27)(H,28,29)(H4,20,21,22)(H,25,30,31)/t13-/m0/s1
InChIKeyPFGBHAJFJYGWHV-ZDUSSCGKSA-N
MW434.45 g/mol
LogP-1.54
Rot. Bonds12

About (3S)-4-benzamido-3-[[2-[5-(diaminomethylideneamino)pentanoylamino]acetyl]amino]-4-oxobutanoic acid

(3S)-4-benzamido-3-[[2-[5-(diaminomethylideneamino)pentanoylamino]acetyl]amino]-4-oxobutanoic acid (PubChem CID 70063041) has the molecular formula C19H26N6O6 and a molecular weight of 434.45 g/mol. Its IUPAC name is (3S)-4-benzamido-3-[[2-[5-(diaminomethylideneamino)pentanoylamino]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-benzamido-3-[[2-[5-(diaminomethylideneamino)pentanoylamino]acetyl]amino]-4-oxobutanoic acid
PubChem CID70063041
Molecular FormulaC19H26N6O6
Molecular Weight434.45 g/mol
Exact Mass434.19
IUPAC Name(3S)-4-benzamido-3-[[2-[5-(diaminomethylideneamino)pentanoylamino]acetyl]amino]-4-oxobutanoic acid
SMILESNC(N)=NCCCCC(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NC(=O)c1ccccc1
InChIInChI=1S/C19H26N6O6/c20-19(21)22-9-5-4-8-14(26)23-11-15(27)24-13(10-16(28)29)18(31)25-17(30)12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2,(H,23,26)(H,24,27)(H,28,29)(H4,20,21,22)(H,25,30,31)/t13-/m0/s1
InChIKeyPFGBHAJFJYGWHV-ZDUSSCGKSA-N
XLogP-1.54
TPSA206.07 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.45
LogP ≤ 5-1.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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

(2S)-2-[[(2S)-3-carboxy-2-[[2-[7-(diaminomethylideneamino)heptanoylamino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid
CID 15234527
(3S)-3-[7-(diaminomethylideneamino)heptanoylamino]-4-[[2-(4-methoxyphenyl)acetyl]amino]-4-oxobutanoic acid
CID 70060552
(3S)-4-benzamido-3-[[2-[(3S)-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazocan-1-yl]acetyl]amino]-4-oxobutanoic acid
CID 22862781
(2S)-5-(diaminomethylideneamino)-2-[[2-(3-phenylpropanoylamino)acetyl]amino]pentanoic acid
CID 18658347
(3S)-3-[[2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-(benzylamino)-4-oxobutanoic acid
CID 10459122
4-[[1-[4-(diaminomethylideneamino)butylamino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 11632251
N-[5-(diaminomethylideneamino)pentyl]benzamide
CID 21298945
3-[[3-[6-(diaminomethylideneamino)hexanoylamino]benzoyl]amino]propanoic acid
CID 19996407
(2S)-2-[[(2S)-3-carboxy-2-[8-(diaminomethylideneamino)octanoylamino]propanoyl]amino]-3-methylbutanoic acid
CID 18653925
2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-5-(diaminomethylideneamino)-N-phenylpentanamide
CID 78480776
N-[(2S)-2-benzamido-5-(diaminomethylideneamino)pentanoyl]naphthalene-1-carboxamide
CID 67153684
N-[(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)amino]pentanoyl]-4-hydroxybenzamide
CID 67994458

Frequently Asked Questions

What is the IUPAC name of (3S)-4-benzamido-3-[[2-[5-(diaminomethylideneamino)pentanoylamino]acetyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-benzamido-3-[[2-[5-(diaminomethylideneamino)pentanoylamino]acetyl]amino]-4-oxobutanoic acid (CID 70063041) is (3S)-4-benzamido-3-[[2-[5-(diaminomethylideneamino)pentanoylamino]acetyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-benzamido-3-[[2-[5-(diaminomethylideneamino)pentanoylamino]acetyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-benzamido-3-[[2-[5-(diaminomethylideneamino)pentanoylamino]acetyl]amino]-4-oxobutanoic acid is NC(N)=NCCCCC(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NC(=O)c1ccccc1.
What is the InChIKey of (3S)-4-benzamido-3-[[2-[5-(diaminomethylideneamino)pentanoylamino]acetyl]amino]-4-oxobutanoic acid?
The InChIKey is PFGBHAJFJYGWHV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H26N6O6/c20-19(21)22-9-5-4-8-14(26)23-11-15(27)24-13(10-16(28)29)18(31)25-17(30)12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2,(H,23,26)(H,24,27)(H,28,29)(H4,20,21,22)(H,25,30,31)/t13-/m0/s1.
What are the key properties of (3S)-4-benzamido-3-[[2-[5-(diaminomethylideneamino)pentanoylamino]acetyl]amino]-4-oxobutanoic acid?
(3S)-4-benzamido-3-[[2-[5-(diaminomethylideneamino)pentanoylamino]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 434.45 g/mol, XLogP of -1.54, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-benzamido-3-[[2-[5-(diaminomethylideneamino)pentanoylamino]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 70063041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).