(2S)-2-[[(2S)-1-[(2S)-2,4-diaminobutanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C15H27N7O4 — CID 155510710

IUPAC(2S)-2-[[(2S)-1-[(2S)-2,4-diaminobutanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESNCC[C@H](N)C(=O)N1CC=C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIInChI=1S/C15H27N7O4/c16-6-5-9(17)13(24)22-8-2-4-11(22)12(23)21-10(14(25)26)3-1-7-20-15(18)19/h2,4,9-11H,1,3,5-8,16-17H2,(H,21,23)(H,25,26)(H4,18,19,20)/t9-,10-,11-/m0/s1
InChIKeyGEPLKVZDENBTBW-DCAQKATOSA-N
MW369.43 g/mol
LogP-2.95
Rot. Bonds10

About (2S)-2-[[(2S)-1-[(2S)-2,4-diaminobutanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[[(2S)-1-[(2S)-2,4-diaminobutanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 155510710) has the molecular formula C15H27N7O4 and a molecular weight of 369.43 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[(2S)-2,4-diaminobutanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-[(2S)-2,4-diaminobutanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
PubChem CID155510710
Molecular FormulaC15H27N7O4
Molecular Weight369.43 g/mol
Exact Mass369.21
IUPAC Name(2S)-2-[[(2S)-1-[(2S)-2,4-diaminobutanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESNCC[C@H](N)C(=O)N1CC=C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIInChI=1S/C15H27N7O4/c16-6-5-9(17)13(24)22-8-2-4-11(22)12(23)21-10(14(25)26)3-1-7-20-15(18)19/h2,4,9-11H,1,3,5-8,16-17H2,(H,21,23)(H,25,26)(H4,18,19,20)/t9-,10-,11-/m0/s1
InChIKeyGEPLKVZDENBTBW-DCAQKATOSA-N
XLogP-2.95
TPSA203.15 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.43
LogP ≤ 5-2.95
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[(2S)-2,4-diaminobutanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-[(2S)-2,4-diaminobutanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 155510710) is (2S)-2-[[(2S)-1-[(2S)-2,4-diaminobutanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-[(2S)-2,4-diaminobutanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-[(2S)-2,4-diaminobutanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid is NCC[C@H](N)C(=O)N1CC=C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-1-[(2S)-2,4-diaminobutanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The InChIKey is GEPLKVZDENBTBW-DCAQKATOSA-N. The full InChI is InChI=1S/C15H27N7O4/c16-6-5-9(17)13(24)22-8-2-4-11(22)12(23)21-10(14(25)26)3-1-7-20-15(18)19/h2,4,9-11H,1,3,5-8,16-17H2,(H,21,23)(H,25,26)(H4,18,19,20)/t9-,10-,11-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-[(2S)-2,4-diaminobutanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
(2S)-2-[[(2S)-1-[(2S)-2,4-diaminobutanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 369.43 g/mol, XLogP of -2.95, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-[(2S)-2,4-diaminobutanoyl]-2,5-dihydropyrrole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 155510710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).