6-amino-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-N-(4-methylphenyl)hexanamide

C25H35N5O3 — CID 135202870

IUPAC6-amino-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-N-(4-methylphenyl)hexanamide
SMILESCc1ccc(NC(=O)C(CCCCN)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)N)cc1
InChIInChI=1S/C25H35N5O3/c1-17-11-13-20(14-12-17)28-24(32)21(10-6-7-15-26)29-25(33)22(30-23(31)18(2)27)16-19-8-4-3-5-9-19/h3-5,8-9,11-14,18,21-22H,6-7,10,15-16,26-27H2,1-2H3,(H,28,32)(H,29,33)(H,30,31)/t18-,21?,22+/m0/s1
InChIKeySQZIIYQHACYUNP-IDTFUIECSA-N
MW453.59 g/mol
LogP1.62
Rot. Bonds12

About 6-amino-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-N-(4-methylphenyl)hexanamide

6-amino-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-N-(4-methylphenyl)hexanamide (PubChem CID 135202870) has the molecular formula C25H35N5O3 and a molecular weight of 453.59 g/mol. Its IUPAC name is 6-amino-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-N-(4-methylphenyl)hexanamide.

Molecular Properties

Compound Name6-amino-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-N-(4-methylphenyl)hexanamide
PubChem CID135202870
Molecular FormulaC25H35N5O3
Molecular Weight453.59 g/mol
Exact Mass453.27
IUPAC Name6-amino-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-N-(4-methylphenyl)hexanamide
SMILESCc1ccc(NC(=O)C(CCCCN)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)N)cc1
InChIInChI=1S/C25H35N5O3/c1-17-11-13-20(14-12-17)28-24(32)21(10-6-7-15-26)29-25(33)22(30-23(31)18(2)27)16-19-8-4-3-5-9-19/h3-5,8-9,11-14,18,21-22H,6-7,10,15-16,26-27H2,1-2H3,(H,28,32)(H,29,33)(H,30,31)/t18-,21?,22+/m0/s1
InChIKeySQZIIYQHACYUNP-IDTFUIECSA-N
XLogP1.62
TPSA139.34 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 51.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[[4-[[(2S)-6-amino-2-[[2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]phenyl]methoxycarbonylamino]phenyl]methyl N-(4-methylphenyl)carbamate
CID 70899415
(2R)-6-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-N-[4-(methoxymethyl)phenyl]hexanamide
CID 59265060
(2S)-8-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-4-phenylbutanoyl]amino]-N-phenyloctanamide
CID 73354606
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 3036472
2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 18237209
2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid
CID 18237971
2-[[6-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
CID 18236778
2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]hexanoyl]amino]-3-phenylpropanoic acid
CID 18238762
(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-aminopropanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
CID 175965374
N-(7-amino-1-fluoro-2-oxoheptan-3-yl)-2-(2-aminopropanoylamino)-3-phenylpropanamide;dihydrochloride
CID 131865494
2-[[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18237211
2-[[6-amino-2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18237967

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-N-(4-methylphenyl)hexanamide?
The IUPAC name of 6-amino-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-N-(4-methylphenyl)hexanamide (CID 135202870) is 6-amino-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-N-(4-methylphenyl)hexanamide.
What is the SMILES notation for 6-amino-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-N-(4-methylphenyl)hexanamide?
The canonical SMILES for 6-amino-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-N-(4-methylphenyl)hexanamide is Cc1ccc(NC(=O)C(CCCCN)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)N)cc1.
What is the InChIKey of 6-amino-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-N-(4-methylphenyl)hexanamide?
The InChIKey is SQZIIYQHACYUNP-IDTFUIECSA-N. The full InChI is InChI=1S/C25H35N5O3/c1-17-11-13-20(14-12-17)28-24(32)21(10-6-7-15-26)29-25(33)22(30-23(31)18(2)27)16-19-8-4-3-5-9-19/h3-5,8-9,11-14,18,21-22H,6-7,10,15-16,26-27H2,1-2H3,(H,28,32)(H,29,33)(H,30,31)/t18-,21?,22+/m0/s1.
What are the key properties of 6-amino-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-N-(4-methylphenyl)hexanamide?
6-amino-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-N-(4-methylphenyl)hexanamide has a molecular weight of 453.59 g/mol, XLogP of 1.62, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-N-(4-methylphenyl)hexanamide is sourced from PubChem (CID 135202870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).