4-[[(2S)-2-benzamido-5-(diaminomethylideneamino)pentanoyl]amino]benzoic acid

C20H23N5O4 — CID 7010599

IUPAC4-[[(2S)-2-benzamido-5-(diaminomethylideneamino)pentanoyl]amino]benzoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)c1ccccc1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H23N5O4/c21-20(22)23-12-4-7-16(25-17(26)13-5-2-1-3-6-13)18(27)24-15-10-8-14(9-11-15)19(28)29/h1-3,5-6,8-11,16H,4,7,12H2,(H,24,27)(H,25,26)(H,28,29)(H4,21,22,23)/t16-/m0/s1
InChIKeyTUZAVLAUJHUFLA-INIZCTEOSA-N
MW397.44 g/mol
LogP1.18
Rot. Bonds9

About 4-[[(2S)-2-benzamido-5-(diaminomethylideneamino)pentanoyl]amino]benzoic acid

4-[[(2S)-2-benzamido-5-(diaminomethylideneamino)pentanoyl]amino]benzoic acid (PubChem CID 7010599) has the molecular formula C20H23N5O4 and a molecular weight of 397.44 g/mol. Its IUPAC name is 4-[[(2S)-2-benzamido-5-(diaminomethylideneamino)pentanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(2S)-2-benzamido-5-(diaminomethylideneamino)pentanoyl]amino]benzoic acid
PubChem CID7010599
Molecular FormulaC20H23N5O4
Molecular Weight397.44 g/mol
Exact Mass397.18
IUPAC Name4-[[(2S)-2-benzamido-5-(diaminomethylideneamino)pentanoyl]amino]benzoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)c1ccccc1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H23N5O4/c21-20(22)23-12-4-7-16(25-17(26)13-5-2-1-3-6-13)18(27)24-15-10-8-14(9-11-15)19(28)29/h1-3,5-6,8-11,16H,4,7,12H2,(H,24,27)(H,25,26)(H,28,29)(H4,21,22,23)/t16-/m0/s1
InChIKeyTUZAVLAUJHUFLA-INIZCTEOSA-N
XLogP1.18
TPSA159.90 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 51.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-benzamido-5-(diaminomethylideneamino)pentanoyl]amino]benzoic acid?
The IUPAC name of 4-[[(2S)-2-benzamido-5-(diaminomethylideneamino)pentanoyl]amino]benzoic acid (CID 7010599) is 4-[[(2S)-2-benzamido-5-(diaminomethylideneamino)pentanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(2S)-2-benzamido-5-(diaminomethylideneamino)pentanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(2S)-2-benzamido-5-(diaminomethylideneamino)pentanoyl]amino]benzoic acid is NC(N)=NCCC[C@H](NC(=O)c1ccccc1)C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(2S)-2-benzamido-5-(diaminomethylideneamino)pentanoyl]amino]benzoic acid?
The InChIKey is TUZAVLAUJHUFLA-INIZCTEOSA-N. The full InChI is InChI=1S/C20H23N5O4/c21-20(22)23-12-4-7-16(25-17(26)13-5-2-1-3-6-13)18(27)24-15-10-8-14(9-11-15)19(28)29/h1-3,5-6,8-11,16H,4,7,12H2,(H,24,27)(H,25,26)(H,28,29)(H4,21,22,23)/t16-/m0/s1.
What are the key properties of 4-[[(2S)-2-benzamido-5-(diaminomethylideneamino)pentanoyl]amino]benzoic acid?
4-[[(2S)-2-benzamido-5-(diaminomethylideneamino)pentanoyl]amino]benzoic acid has a molecular weight of 397.44 g/mol, XLogP of 1.18, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-benzamido-5-(diaminomethylideneamino)pentanoyl]amino]benzoic acid is sourced from PubChem (CID 7010599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).