(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid

C15H31N7O4 — CID 52947954

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCCN)C(=O)O
InChIInChI=1S/C15H31N7O4/c1-9(14(25)26)21-13(24)11(6-4-8-20-15(18)19)22-12(23)10(17)5-2-3-7-16/h9-11H,2-8,16-17H2,1H3,(H,21,24)(H,22,23)(H,25,26)(H4,18,19,20)/t9-,10-,11-/m0/s1
InChIKeyWXJKFRMKJORORD-DCAQKATOSA-N
MW373.46 g/mol
LogP-2.43
Rot. Bonds13

About (2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid (PubChem CID 52947954) has the molecular formula C15H31N7O4 and a molecular weight of 373.46 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid
PubChem CID52947954
Molecular FormulaC15H31N7O4
Molecular Weight373.46 g/mol
Exact Mass373.24
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCCN)C(=O)O
InChIInChI=1S/C15H31N7O4/c1-9(14(25)26)21-13(24)11(6-4-8-20-15(18)19)22-12(23)10(17)5-2-3-7-16/h9-11H,2-8,16-17H2,1H3,(H,21,24)(H,22,23)(H,25,26)(H4,18,19,20)/t9-,10-,11-/m0/s1
InChIKeyWXJKFRMKJORORD-DCAQKATOSA-N
XLogP-2.43
TPSA211.94 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.46
LogP ≤ 5-2.43
H-Bond Donors ≤ 57
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid (CID 52947954) is (2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid is C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCCN)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid?
The InChIKey is WXJKFRMKJORORD-DCAQKATOSA-N. The full InChI is InChI=1S/C15H31N7O4/c1-9(14(25)26)21-13(24)11(6-4-8-20-15(18)19)22-12(23)10(17)5-2-3-7-16/h9-11H,2-8,16-17H2,1H3,(H,21,24)(H,22,23)(H,25,26)(H4,18,19,20)/t9-,10-,11-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid?
(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid has a molecular weight of 373.46 g/mol, XLogP of -2.43, 13 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoic acid is sourced from PubChem (CID 52947954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).