(2S)-2,5-diamino-N-[(2S)-1-(4-tert-butylphenyl)-4-(naphthalen-2-ylamino)-4-oxobutan-2-yl]pentanamide

C29H38N4O2 — CID 170783524

IUPAC(2S)-2,5-diamino-N-[(2S)-1-(4-tert-butylphenyl)-4-(naphthalen-2-ylamino)-4-oxobutan-2-yl]pentanamide
SMILESCC(C)(C)c1ccc(C[C@@H](CC(=O)Nc2ccc3ccccc3c2)NC(=O)[C@@H](N)CCCN)cc1
InChIInChI=1S/C29H38N4O2/c1-29(2,3)23-13-10-20(11-14-23)17-25(33-28(35)26(31)9-6-16-30)19-27(34)32-24-15-12-21-7-4-5-8-22(21)18-24/h4-5,7-8,10-15,18,25-26H,6,9,16-17,19,30-31H2,1-3H3,(H,32,34)(H,33,35)/t25-,26-/m0/s1
InChIKeyRWGQNLBRBWWKMJ-UIOOFZCWSA-N
MW474.65 g/mol
LogP4.26
Rot. Bonds10

About (2S)-2,5-diamino-N-[(2S)-1-(4-tert-butylphenyl)-4-(naphthalen-2-ylamino)-4-oxobutan-2-yl]pentanamide

(2S)-2,5-diamino-N-[(2S)-1-(4-tert-butylphenyl)-4-(naphthalen-2-ylamino)-4-oxobutan-2-yl]pentanamide (PubChem CID 170783524) has the molecular formula C29H38N4O2 and a molecular weight of 474.65 g/mol. Its IUPAC name is (2S)-2,5-diamino-N-[(2S)-1-(4-tert-butylphenyl)-4-(naphthalen-2-ylamino)-4-oxobutan-2-yl]pentanamide.

Molecular Properties

Compound Name(2S)-2,5-diamino-N-[(2S)-1-(4-tert-butylphenyl)-4-(naphthalen-2-ylamino)-4-oxobutan-2-yl]pentanamide
PubChem CID170783524
Molecular FormulaC29H38N4O2
Molecular Weight474.65 g/mol
Exact Mass474.30
IUPAC Name(2S)-2,5-diamino-N-[(2S)-1-(4-tert-butylphenyl)-4-(naphthalen-2-ylamino)-4-oxobutan-2-yl]pentanamide
SMILESCC(C)(C)c1ccc(C[C@@H](CC(=O)Nc2ccc3ccccc3c2)NC(=O)[C@@H](N)CCCN)cc1
InChIInChI=1S/C29H38N4O2/c1-29(2,3)23-13-10-20(11-14-23)17-25(33-28(35)26(31)9-6-16-30)19-27(34)32-24-15-12-21-7-4-5-8-22(21)18-24/h4-5,7-8,10-15,18,25-26H,6,9,16-17,19,30-31H2,1-3H3,(H,32,34)(H,33,35)/t25-,26-/m0/s1
InChIKeyRWGQNLBRBWWKMJ-UIOOFZCWSA-N
XLogP4.26
TPSA110.24 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.65
LogP ≤ 54.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2,5-diamino-N-[(2S)-1-naphthalen-2-yl-4-(naphthalen-2-ylamino)-4-oxobutan-2-yl]pentanamide
CID 170783507
(2S)-2,5-diamino-N-[(2S)-4-(naphthalen-2-ylamino)-4-oxo-1-(4-phenylmethoxyphenyl)butan-2-yl]pentanamide
CID 170783522
carbonic acid;(2S)-2,5-diamino-N-naphthalen-2-ylpentanamide
CID 90473324
(2S)-2,5-diamino-N-(1,3-diphenylpropan-2-yl)pentanamide
CID 155539641
bis(2-aminoethyl)-[(4S)-4-amino-5-[[(2S)-1-(naphthalen-2-ylamino)-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentyl]-methylazanium;chloride;trihydrochloride
CID 173379990
2-amino-N-naphthalen-2-yl-3-phenylpropanamide
CID 577793
(2S)-5-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-methylamino]-N-naphthalen-2-ylpentanamide
CID 67565119
(2R)-2,5-diamino-N-[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]-N-(3-phenylpropyl)pentanamide;2,2,2-trifluoroacetic acid
CID 67564937
(2S)-2-amino-N-(4-tert-butylphenyl)-3-phenylpropanamide
CID 22691217
2-amino-5-methoxy-N-naphthalen-2-ylpentanamide
CID 81083067
1-(4-tert-butylphenyl)-3-naphthalen-2-ylurea
CID 108884834
naphthalen-2-yl (2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]pentanoate;2,2,2-trifluoroacetic acid
CID 20662291

Frequently Asked Questions

What is the IUPAC name of (2S)-2,5-diamino-N-[(2S)-1-(4-tert-butylphenyl)-4-(naphthalen-2-ylamino)-4-oxobutan-2-yl]pentanamide?
The IUPAC name of (2S)-2,5-diamino-N-[(2S)-1-(4-tert-butylphenyl)-4-(naphthalen-2-ylamino)-4-oxobutan-2-yl]pentanamide (CID 170783524) is (2S)-2,5-diamino-N-[(2S)-1-(4-tert-butylphenyl)-4-(naphthalen-2-ylamino)-4-oxobutan-2-yl]pentanamide.
What is the SMILES notation for (2S)-2,5-diamino-N-[(2S)-1-(4-tert-butylphenyl)-4-(naphthalen-2-ylamino)-4-oxobutan-2-yl]pentanamide?
The canonical SMILES for (2S)-2,5-diamino-N-[(2S)-1-(4-tert-butylphenyl)-4-(naphthalen-2-ylamino)-4-oxobutan-2-yl]pentanamide is CC(C)(C)c1ccc(C[C@@H](CC(=O)Nc2ccc3ccccc3c2)NC(=O)[C@@H](N)CCCN)cc1.
What is the InChIKey of (2S)-2,5-diamino-N-[(2S)-1-(4-tert-butylphenyl)-4-(naphthalen-2-ylamino)-4-oxobutan-2-yl]pentanamide?
The InChIKey is RWGQNLBRBWWKMJ-UIOOFZCWSA-N. The full InChI is InChI=1S/C29H38N4O2/c1-29(2,3)23-13-10-20(11-14-23)17-25(33-28(35)26(31)9-6-16-30)19-27(34)32-24-15-12-21-7-4-5-8-22(21)18-24/h4-5,7-8,10-15,18,25-26H,6,9,16-17,19,30-31H2,1-3H3,(H,32,34)(H,33,35)/t25-,26-/m0/s1.
What are the key properties of (2S)-2,5-diamino-N-[(2S)-1-(4-tert-butylphenyl)-4-(naphthalen-2-ylamino)-4-oxobutan-2-yl]pentanamide?
(2S)-2,5-diamino-N-[(2S)-1-(4-tert-butylphenyl)-4-(naphthalen-2-ylamino)-4-oxobutan-2-yl]pentanamide has a molecular weight of 474.65 g/mol, XLogP of 4.26, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,5-diamino-N-[(2S)-1-(4-tert-butylphenyl)-4-(naphthalen-2-ylamino)-4-oxobutan-2-yl]pentanamide is sourced from PubChem (CID 170783524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).