[(4S)-5-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-azaniumyl-5-oxopentyl]-(diaminomethylidene)azanium

C15H26N6O2+2 — CID 7018719

IUPAC[(4S)-5-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-azaniumyl-5-oxopentyl]-(diaminomethylidene)azanium
SMILESNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH3+])CCC[NH+]=C(N)N
InChIInChI=1S/C15H24N6O2/c16-11(7-4-8-20-15(18)19)14(23)21-12(13(17)22)9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9,16H2,(H2,17,22)(H,21,23)(H4,18,19,20)/p+2/t11-,12-/m0/s1
InChIKeyCQZWLVDDIOZTJI-RYUDHWBXSA-P
MW322.41 g/mol
LogP-4.06
Rot. Bonds9

About [(4S)-5-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-azaniumyl-5-oxopentyl]-(diaminomethylidene)azanium

[(4S)-5-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-azaniumyl-5-oxopentyl]-(diaminomethylidene)azanium (PubChem CID 7018719) has the molecular formula C15H26N6O2+2 and a molecular weight of 322.41 g/mol. Its IUPAC name is [(4S)-5-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-azaniumyl-5-oxopentyl]-(diaminomethylidene)azanium.

Molecular Properties

Compound Name[(4S)-5-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-azaniumyl-5-oxopentyl]-(diaminomethylidene)azanium
PubChem CID7018719
Molecular FormulaC15H26N6O2+2
Molecular Weight322.41 g/mol
Exact Mass322.21
IUPAC Name[(4S)-5-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-azaniumyl-5-oxopentyl]-(diaminomethylidene)azanium
SMILESNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH3+])CCC[NH+]=C(N)N
InChIInChI=1S/C15H24N6O2/c16-11(7-4-8-20-15(18)19)14(23)21-12(13(17)22)9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9,16H2,(H2,17,22)(H,21,23)(H4,18,19,20)/p+2/t11-,12-/m0/s1
InChIKeyCQZWLVDDIOZTJI-RYUDHWBXSA-P
XLogP-4.06
TPSA165.84 Ų
H-Bond Donors6
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.41
LogP ≤ 5-4.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 102

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)-2-[[(2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 7408523
(2S)-2-[[(2S)-2-azaniumyl-3-phenylpropanoyl]amino]-5-(diaminomethylideneazaniumyl)pentanoate
CID 7009551
[(4R)-5-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]amino]-4-azaniumyl-5-oxopentyl]-(diaminomethylidene)azanium
CID 177073048
[4-azaniumyl-5-[[1-[[1-carboxy-4-(diaminomethylideneazaniumyl)butyl]amino]-5-(diaminomethylideneazaniumyl)-1-oxopentan-2-yl]amino]-5-oxopentyl]-(diaminomethylidene)azanium
CID 21035894
[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]azanium
CID 7015206
(2S)-2-[[(2S)-2-azaniumyl-5-(diaminomethylideneazaniumyl)pentanoyl]amino]butanedioate
CID 7009611
2-amino-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-phenylpropanamide
CID 3511221
2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanamide
CID 119306654
2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 15923651
benzyl N-[(2S)-1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 177394473
N-(1-amino-1-oxo-3-phenylpropan-2-yl)-2,3-dimethylpentanamide
CID 71036532
2-amino-N-(1-amino-1-oxo-3-phenylpropan-2-yl)butanamide
CID 5077890

Frequently Asked Questions

What is the IUPAC name of [(4S)-5-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-azaniumyl-5-oxopentyl]-(diaminomethylidene)azanium?
The IUPAC name of [(4S)-5-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-azaniumyl-5-oxopentyl]-(diaminomethylidene)azanium (CID 7018719) is [(4S)-5-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-azaniumyl-5-oxopentyl]-(diaminomethylidene)azanium.
What is the SMILES notation for [(4S)-5-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-azaniumyl-5-oxopentyl]-(diaminomethylidene)azanium?
The canonical SMILES for [(4S)-5-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-azaniumyl-5-oxopentyl]-(diaminomethylidene)azanium is NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH3+])CCC[NH+]=C(N)N.
What is the InChIKey of [(4S)-5-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-azaniumyl-5-oxopentyl]-(diaminomethylidene)azanium?
The InChIKey is CQZWLVDDIOZTJI-RYUDHWBXSA-P. The full InChI is InChI=1S/C15H24N6O2/c16-11(7-4-8-20-15(18)19)14(23)21-12(13(17)22)9-10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9,16H2,(H2,17,22)(H,21,23)(H4,18,19,20)/p+2/t11-,12-/m0/s1.
What are the key properties of [(4S)-5-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-azaniumyl-5-oxopentyl]-(diaminomethylidene)azanium?
[(4S)-5-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-azaniumyl-5-oxopentyl]-(diaminomethylidene)azanium has a molecular weight of 322.41 g/mol, XLogP of -4.06, 9 rotatable bonds, 6 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-5-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-4-azaniumyl-5-oxopentyl]-(diaminomethylidene)azanium is sourced from PubChem (CID 7018719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).