2,5-diaminopentanoic acid;2,5-diamino-N-(1-phenylpropan-2-yl)pentanamide;1-phenylpropan-2-amine

C28H48N6O3 — CID 159256589

IUPAC2,5-diaminopentanoic acid;2,5-diamino-N-(1-phenylpropan-2-yl)pentanamide;1-phenylpropan-2-amine
SMILESCC(Cc1ccccc1)NC(=O)C(N)CCCN.CC(N)Cc1ccccc1.NCCCC(N)C(=O)O
InChIInChI=1S/C14H23N3O.C9H13N.C5H12N2O2/c1-11(10-12-6-3-2-4-7-12)17-14(18)13(16)8-5-9-15;1-8(10)7-9-5-3-2-4-6-9;6-3-1-2-4(7)5(8)9/h2-4,6-7,11,13H,5,8-10,15-16H2,1H3,(H,17,18);2-6,8H,7,10H2,1H3;4H,1-3,6-7H2,(H,8,9)
InChIKeyKVYYCHJVJLMZGU-UHFFFAOYSA-N
MW516.73 g/mol
LogP1.51
Rot. Bonds13

About 2,5-diaminopentanoic acid;2,5-diamino-N-(1-phenylpropan-2-yl)pentanamide;1-phenylpropan-2-amine

2,5-diaminopentanoic acid;2,5-diamino-N-(1-phenylpropan-2-yl)pentanamide;1-phenylpropan-2-amine (PubChem CID 159256589) has the molecular formula C28H48N6O3 and a molecular weight of 516.73 g/mol. Its IUPAC name is 2,5-diaminopentanoic acid;2,5-diamino-N-(1-phenylpropan-2-yl)pentanamide;1-phenylpropan-2-amine.

Molecular Properties

Compound Name2,5-diaminopentanoic acid;2,5-diamino-N-(1-phenylpropan-2-yl)pentanamide;1-phenylpropan-2-amine
PubChem CID159256589
Molecular FormulaC28H48N6O3
Molecular Weight516.73 g/mol
Exact Mass516.38
IUPAC Name2,5-diaminopentanoic acid;2,5-diamino-N-(1-phenylpropan-2-yl)pentanamide;1-phenylpropan-2-amine
SMILESCC(Cc1ccccc1)NC(=O)C(N)CCCN.CC(N)Cc1ccccc1.NCCCC(N)C(=O)O
InChIInChI=1S/C14H23N3O.C9H13N.C5H12N2O2/c1-11(10-12-6-3-2-4-7-12)17-14(18)13(16)8-5-9-15;1-8(10)7-9-5-3-2-4-6-9;6-3-1-2-4(7)5(8)9/h2-4,6-7,11,13H,5,8-10,15-16H2,1H3,(H,17,18);2-6,8H,7,10H2,1H3;4H,1-3,6-7H2,(H,8,9)
InChIKeyKVYYCHJVJLMZGU-UHFFFAOYSA-N
XLogP1.51
TPSA196.50 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.73
LogP ≤ 51.51
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2,6-diamino-N-[(2S)-1-phenylpropan-2-yl]hexanamide;dihydrochloride
CID 76973395
(2S)-2,6-diamino-N-(1-phenylpropan-2-yl)hexanamide;methanesulfonic acid
CID 169442795
(2S)-2,5-diamino-N-(1,3-diphenylpropan-2-yl)pentanamide
CID 155539641
(2R)-2,6-diamino-N-[(2S)-1,1,1-trideuterio-3-phenylpropan-2-yl]hexanamide
CID 131709054
deuterio (2S)-2,6-diaminohexanoate;1-phenylpropan-2-amine
CID 172689330
4-amino-5-oxo-5-(1-phenylpropan-2-ylamino)pentanoic acid
CID 64890331
(2S)-2-amino-N-(1-phenylpropan-2-yl)butanamide
CID 79022695
deuterio (2S)-2,6-diaminohexanoate;methanesulfonic acid;1-phenylpropan-2-amine
CID 172706210
[(5S)-5-amino-6-oxo-6-[[(2S)-1-phenylpropan-2-yl]amino]hexyl]carbamic acid;methanesulfonic acid
CID 87182742
2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]propanoic acid
CID 18222554
[(2S)-6-amino-1-oxo-1-[[(2R)-1-phenylpropan-2-yl]amino]hexan-2-yl]azanium
CID 156803632
(2S)-2,6-diamino-N-[1-(2-hydroxyphenyl)propan-2-yl]hexanamide
CID 156568497

Frequently Asked Questions

What is the IUPAC name of 2,5-diaminopentanoic acid;2,5-diamino-N-(1-phenylpropan-2-yl)pentanamide;1-phenylpropan-2-amine?
The IUPAC name of 2,5-diaminopentanoic acid;2,5-diamino-N-(1-phenylpropan-2-yl)pentanamide;1-phenylpropan-2-amine (CID 159256589) is 2,5-diaminopentanoic acid;2,5-diamino-N-(1-phenylpropan-2-yl)pentanamide;1-phenylpropan-2-amine.
What is the SMILES notation for 2,5-diaminopentanoic acid;2,5-diamino-N-(1-phenylpropan-2-yl)pentanamide;1-phenylpropan-2-amine?
The canonical SMILES for 2,5-diaminopentanoic acid;2,5-diamino-N-(1-phenylpropan-2-yl)pentanamide;1-phenylpropan-2-amine is CC(Cc1ccccc1)NC(=O)C(N)CCCN.CC(N)Cc1ccccc1.NCCCC(N)C(=O)O.
What is the InChIKey of 2,5-diaminopentanoic acid;2,5-diamino-N-(1-phenylpropan-2-yl)pentanamide;1-phenylpropan-2-amine?
The InChIKey is KVYYCHJVJLMZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O.C9H13N.C5H12N2O2/c1-11(10-12-6-3-2-4-7-12)17-14(18)13(16)8-5-9-15;1-8(10)7-9-5-3-2-4-6-9;6-3-1-2-4(7)5(8)9/h2-4,6-7,11,13H,5,8-10,15-16H2,1H3,(H,17,18);2-6,8H,7,10H2,1H3;4H,1-3,6-7H2,(H,8,9).
What are the key properties of 2,5-diaminopentanoic acid;2,5-diamino-N-(1-phenylpropan-2-yl)pentanamide;1-phenylpropan-2-amine?
2,5-diaminopentanoic acid;2,5-diamino-N-(1-phenylpropan-2-yl)pentanamide;1-phenylpropan-2-amine has a molecular weight of 516.73 g/mol, XLogP of 1.51, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diaminopentanoic acid;2,5-diamino-N-(1-phenylpropan-2-yl)pentanamide;1-phenylpropan-2-amine is sourced from PubChem (CID 159256589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).