(2R)-2,5-diamino-N-[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]-N-(3-phenylpropyl)pentanamide;2,2,2-trifluoroacetic acid

C29H35F3N4O4 — CID 67564937

IUPAC(2R)-2,5-diamino-N-[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]-N-(3-phenylpropyl)pentanamide;2,2,2-trifluoroacetic acid
SMILESC[C@@H](C(=O)Nc1ccc2ccccc2c1)N(CCCc1ccccc1)C(=O)[C@H](N)CCCN.O=C(O)C(F)(F)F
InChIInChI=1S/C27H34N4O2.C2HF3O2/c1-20(26(32)30-24-16-15-22-12-5-6-13-23(22)19-24)31(27(33)25(29)14-7-17-28)18-8-11-21-9-3-2-4-10-21;3-2(4,5)1(6)7/h2-6,9-10,12-13,15-16,19-20,25H,7-8,11,14,17-18,28-29H2,1H3,(H,30,32);(H,6,7)/t20-,25+;/m0./s1
InChIKeyWCRGCNFCYRUKML-XWGBWKJCSA-N
MW560.62 g/mol
LogP4.33
Rot. Bonds11

About (2R)-2,5-diamino-N-[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]-N-(3-phenylpropyl)pentanamide;2,2,2-trifluoroacetic acid

(2R)-2,5-diamino-N-[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]-N-(3-phenylpropyl)pentanamide;2,2,2-trifluoroacetic acid (PubChem CID 67564937) has the molecular formula C29H35F3N4O4 and a molecular weight of 560.62 g/mol. Its IUPAC name is (2R)-2,5-diamino-N-[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]-N-(3-phenylpropyl)pentanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R)-2,5-diamino-N-[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]-N-(3-phenylpropyl)pentanamide;2,2,2-trifluoroacetic acid
PubChem CID67564937
Molecular FormulaC29H35F3N4O4
Molecular Weight560.62 g/mol
Exact Mass560.26
IUPAC Name(2R)-2,5-diamino-N-[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]-N-(3-phenylpropyl)pentanamide;2,2,2-trifluoroacetic acid
SMILESC[C@@H](C(=O)Nc1ccc2ccccc2c1)N(CCCc1ccccc1)C(=O)[C@H](N)CCCN.O=C(O)C(F)(F)F
InChIInChI=1S/C27H34N4O2.C2HF3O2/c1-20(26(32)30-24-16-15-22-12-5-6-13-23(22)19-24)31(27(33)25(29)14-7-17-28)18-8-11-21-9-3-2-4-10-21;3-2(4,5)1(6)7/h2-6,9-10,12-13,15-16,19-20,25H,7-8,11,14,17-18,28-29H2,1H3,(H,30,32);(H,6,7)/t20-,25+;/m0./s1
InChIKeyWCRGCNFCYRUKML-XWGBWKJCSA-N
XLogP4.33
TPSA138.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.62
LogP ≤ 54.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

5-amino-2-[(2-aminoacetyl)-(2-phenylethyl)amino]-N-naphthalen-2-ylpentanamide;2,2,2-trifluoroacetic acid
CID 23299307
carbonic acid;(2S)-2,5-diamino-N-naphthalen-2-ylpentanamide
CID 90473324
(2S)-2-[cyclohexylmethyl-[(2R)-2,5-diaminopentanoyl]amino]-3-(naphthalen-2-ylamino)propanoic acid;2,2,2-trifluoroacetic acid
CID 70209676
(2S)-5-amino-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-methylamino]-N-naphthalen-2-ylpentanamide
CID 67565119
(2S)-2,6-diamino-N-[(2S)-1-anilino-1-oxopropan-2-yl]-N-(2,2,2-trifluoroacetyl)hexanamide
CID 54274325
2-amino-N-naphthalen-2-yl-3-phenylpropanamide
CID 577793
(2S)-2,5-diamino-N-[(2S)-1-(4-tert-butylphenyl)-4-(naphthalen-2-ylamino)-4-oxobutan-2-yl]pentanamide
CID 170783524
naphthalen-2-yl (2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]pentanoate;2,2,2-trifluoroacetic acid
CID 20662291
S-naphthalen-2-yl (2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]pentanethioate;2,2,2-trifluoroacetic acid
CID 20662292
2-amino-N-pentyl-4-phenyl-N-propan-2-ylbutanamide
CID 114926657
2-[3-hydroxybutyl(methyl)amino]-N-naphthalen-2-ylpropanamide
CID 111496932
(2S)-2,5-diamino-N-[(2S)-1-naphthalen-2-yl-4-(naphthalen-2-ylamino)-4-oxobutan-2-yl]pentanamide
CID 170783507

Frequently Asked Questions

What is the IUPAC name of (2R)-2,5-diamino-N-[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]-N-(3-phenylpropyl)pentanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (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) is (2R)-2,5-diamino-N-[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]-N-(3-phenylpropyl)pentanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R)-2,5-diamino-N-[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]-N-(3-phenylpropyl)pentanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R)-2,5-diamino-N-[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]-N-(3-phenylpropyl)pentanamide;2,2,2-trifluoroacetic acid is C[C@@H](C(=O)Nc1ccc2ccccc2c1)N(CCCc1ccccc1)C(=O)[C@H](N)CCCN.O=C(O)C(F)(F)F.
What is the InChIKey of (2R)-2,5-diamino-N-[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]-N-(3-phenylpropyl)pentanamide;2,2,2-trifluoroacetic acid?
The InChIKey is WCRGCNFCYRUKML-XWGBWKJCSA-N. The full InChI is InChI=1S/C27H34N4O2.C2HF3O2/c1-20(26(32)30-24-16-15-22-12-5-6-13-23(22)19-24)31(27(33)25(29)14-7-17-28)18-8-11-21-9-3-2-4-10-21;3-2(4,5)1(6)7/h2-6,9-10,12-13,15-16,19-20,25H,7-8,11,14,17-18,28-29H2,1H3,(H,30,32);(H,6,7)/t20-,25+;/m0./s1.
What are the key properties of (2R)-2,5-diamino-N-[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]-N-(3-phenylpropyl)pentanamide;2,2,2-trifluoroacetic acid?
(2R)-2,5-diamino-N-[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]-N-(3-phenylpropyl)pentanamide;2,2,2-trifluoroacetic acid has a molecular weight of 560.62 g/mol, XLogP of 4.33, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2,5-diamino-N-[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl]-N-(3-phenylpropyl)pentanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67564937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).