(2S)-2,6-diamino-N-[(2S)-1-oxopropan-2-yl]-N-(4-phenylbutanoyl)hexanamide

C19H29N3O3 — CID 54279048

IUPAC(2S)-2,6-diamino-N-[(2S)-1-oxopropan-2-yl]-N-(4-phenylbutanoyl)hexanamide
SMILESC[C@@H](C=O)N(C(=O)CCCc1ccccc1)C(=O)[C@@H](N)CCCCN
InChIInChI=1S/C19H29N3O3/c1-15(14-23)22(19(25)17(21)11-5-6-13-20)18(24)12-7-10-16-8-3-2-4-9-16/h2-4,8-9,14-15,17H,5-7,10-13,20-21H2,1H3/t15-,17-/m0/s1
InChIKeyBRIXRWCJMDQLLN-RDJZCZTQSA-N
MW347.46 g/mol
LogP1.41
Rot. Bonds11

About (2S)-2,6-diamino-N-[(2S)-1-oxopropan-2-yl]-N-(4-phenylbutanoyl)hexanamide

(2S)-2,6-diamino-N-[(2S)-1-oxopropan-2-yl]-N-(4-phenylbutanoyl)hexanamide (PubChem CID 54279048) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is (2S)-2,6-diamino-N-[(2S)-1-oxopropan-2-yl]-N-(4-phenylbutanoyl)hexanamide.

Molecular Properties

Compound Name(2S)-2,6-diamino-N-[(2S)-1-oxopropan-2-yl]-N-(4-phenylbutanoyl)hexanamide
PubChem CID54279048
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Name(2S)-2,6-diamino-N-[(2S)-1-oxopropan-2-yl]-N-(4-phenylbutanoyl)hexanamide
SMILESC[C@@H](C=O)N(C(=O)CCCc1ccccc1)C(=O)[C@@H](N)CCCCN
InChIInChI=1S/C19H29N3O3/c1-15(14-23)22(19(25)17(21)11-5-6-13-20)18(24)12-7-10-16-8-3-2-4-9-16/h2-4,8-9,14-15,17H,5-7,10-13,20-21H2,1H3/t15-,17-/m0/s1
InChIKeyBRIXRWCJMDQLLN-RDJZCZTQSA-N
XLogP1.41
TPSA106.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-5-oxo-5-[[(2R)-1-oxopropan-2-yl]-phenylmethoxycarbonylamino]pentanoic acid
CID 18598820
2,6-diaminohexanoic acid;3-phenylpropanamide
CID 174839218
(2R)-2,5-diamino-N-(2-hydroxyethyl)-N-(2-phenylethyl)pentanamide
CID 57272495
N-(1-aminopropan-2-yl)-N-methyl-4-phenylbutanamide
CID 112701398
deuterio (2S)-2,6-diaminohexanoate;1-phenylpropan-2-amine
CID 172689330
8-amino-1-phenyloctan-4-one
CID 116571907
N-methyl-4-phenyl-N-propan-2-ylbutanamide
CID 78884220
2-amino-7-phenylheptanoic acid
CID 85132413
methyl 2-amino-6-phenylhexanoate
CID 76830671
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2,6-diaminohexanoic acid
CID 157149323
(6S)-6,9-diamino-1-phenylnonan-4-one
CID 157262351
(2R)-2,5-diamino-N-(2-benzylsulfanyl-2-sulfanylethyl)-N-(2-phenylethyl)pentanamide
CID 57255392

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diamino-N-[(2S)-1-oxopropan-2-yl]-N-(4-phenylbutanoyl)hexanamide?
The IUPAC name of (2S)-2,6-diamino-N-[(2S)-1-oxopropan-2-yl]-N-(4-phenylbutanoyl)hexanamide (CID 54279048) is (2S)-2,6-diamino-N-[(2S)-1-oxopropan-2-yl]-N-(4-phenylbutanoyl)hexanamide.
What is the SMILES notation for (2S)-2,6-diamino-N-[(2S)-1-oxopropan-2-yl]-N-(4-phenylbutanoyl)hexanamide?
The canonical SMILES for (2S)-2,6-diamino-N-[(2S)-1-oxopropan-2-yl]-N-(4-phenylbutanoyl)hexanamide is C[C@@H](C=O)N(C(=O)CCCc1ccccc1)C(=O)[C@@H](N)CCCCN.
What is the InChIKey of (2S)-2,6-diamino-N-[(2S)-1-oxopropan-2-yl]-N-(4-phenylbutanoyl)hexanamide?
The InChIKey is BRIXRWCJMDQLLN-RDJZCZTQSA-N. The full InChI is InChI=1S/C19H29N3O3/c1-15(14-23)22(19(25)17(21)11-5-6-13-20)18(24)12-7-10-16-8-3-2-4-9-16/h2-4,8-9,14-15,17H,5-7,10-13,20-21H2,1H3/t15-,17-/m0/s1.
What are the key properties of (2S)-2,6-diamino-N-[(2S)-1-oxopropan-2-yl]-N-(4-phenylbutanoyl)hexanamide?
(2S)-2,6-diamino-N-[(2S)-1-oxopropan-2-yl]-N-(4-phenylbutanoyl)hexanamide has a molecular weight of 347.46 g/mol, XLogP of 1.41, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diamino-N-[(2S)-1-oxopropan-2-yl]-N-(4-phenylbutanoyl)hexanamide is sourced from PubChem (CID 54279048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).