(2S)-2-amino-N-[(2R)-1-(dimethylamino)-1-oxopropan-2-yl]-N-(3,3-diphenylpropyl)-3-(4-hydroxyphenyl)propanamide

C29H35N3O3 — CID 70440788

IUPAC(2S)-2-amino-N-[(2R)-1-(dimethylamino)-1-oxopropan-2-yl]-N-(3,3-diphenylpropyl)-3-(4-hydroxyphenyl)propanamide
SMILESC[C@H](C(=O)N(C)C)N(CCC(c1ccccc1)c1ccccc1)C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C29H35N3O3/c1-21(28(34)31(2)3)32(29(35)27(30)20-22-14-16-25(33)17-15-22)19-18-26(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-17,21,26-27,33H,18-20,30H2,1-3H3/t21-,27+/m1/s1
InChIKeyPHAPONWVNJONKS-ZBLYBZFDSA-N
MW473.62 g/mol
LogP3.79
Rot. Bonds10

About (2S)-2-amino-N-[(2R)-1-(dimethylamino)-1-oxopropan-2-yl]-N-(3,3-diphenylpropyl)-3-(4-hydroxyphenyl)propanamide

(2S)-2-amino-N-[(2R)-1-(dimethylamino)-1-oxopropan-2-yl]-N-(3,3-diphenylpropyl)-3-(4-hydroxyphenyl)propanamide (PubChem CID 70440788) has the molecular formula C29H35N3O3 and a molecular weight of 473.62 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2R)-1-(dimethylamino)-1-oxopropan-2-yl]-N-(3,3-diphenylpropyl)-3-(4-hydroxyphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2R)-1-(dimethylamino)-1-oxopropan-2-yl]-N-(3,3-diphenylpropyl)-3-(4-hydroxyphenyl)propanamide
PubChem CID70440788
Molecular FormulaC29H35N3O3
Molecular Weight473.62 g/mol
Exact Mass473.27
IUPAC Name(2S)-2-amino-N-[(2R)-1-(dimethylamino)-1-oxopropan-2-yl]-N-(3,3-diphenylpropyl)-3-(4-hydroxyphenyl)propanamide
SMILESC[C@H](C(=O)N(C)C)N(CCC(c1ccccc1)c1ccccc1)C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C29H35N3O3/c1-21(28(34)31(2)3)32(29(35)27(30)20-22-14-16-25(33)17-15-22)19-18-26(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-17,21,26-27,33H,18-20,30H2,1-3H3/t21-,27+/m1/s1
InChIKeyPHAPONWVNJONKS-ZBLYBZFDSA-N
XLogP3.79
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-(2-hydroxyethyl)-3-(4-hydroxyphenyl)-N-propan-2-ylpropanamide
CID 61156291
(2S)-2-amino-N-(3-hydroxybutyl)-3-(4-hydroxyphenyl)-N-methylpropanamide
CID 104869224
2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-butan-2-ylamino]acetic acid
CID 61160929
2-amino-3-(4-hydroxyphenyl)-N-(3-hydroxypropyl)-N-propan-2-ylpropanamide
CID 76893980
(2S)-2-amino-3-(4-hydroxyphenyl)-N-(2-hydroxypropyl)-N-methylpropanamide
CID 55060692
(2S)-2-amino-3-(4-hydroxyphenyl)-N-methyl-N-propylpropanamide
CID 61154503
(2S)-2-[acetyl-[(3S)-3-amino-4-(dimethylamino)-4-oxobutyl]amino]-3-phenylpropanoic acid
CID 10568810
(2R)-2-amino-N-(2-cyanoethyl)-3-(4-hydroxyphenyl)-N-propan-2-ylpropanamide
CID 104904779
2-amino-N-[2-(dimethylamino)-2-oxoethyl]-3-(4-hydroxyphenyl)-N-methylpropanamide
CID 76893468
2-amino-N-butan-2-yl-3-(4-hydroxyphenyl)-N-(2-methoxyethyl)propanamide
CID 76911958
(2R)-2-amino-1-(4-hydroxyphenyl)-4-methylpentan-3-one
CID 139478348
N-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]benzohydrazide
CID 138058901

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2R)-1-(dimethylamino)-1-oxopropan-2-yl]-N-(3,3-diphenylpropyl)-3-(4-hydroxyphenyl)propanamide?
The IUPAC name of (2S)-2-amino-N-[(2R)-1-(dimethylamino)-1-oxopropan-2-yl]-N-(3,3-diphenylpropyl)-3-(4-hydroxyphenyl)propanamide (CID 70440788) is (2S)-2-amino-N-[(2R)-1-(dimethylamino)-1-oxopropan-2-yl]-N-(3,3-diphenylpropyl)-3-(4-hydroxyphenyl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2R)-1-(dimethylamino)-1-oxopropan-2-yl]-N-(3,3-diphenylpropyl)-3-(4-hydroxyphenyl)propanamide?
The canonical SMILES for (2S)-2-amino-N-[(2R)-1-(dimethylamino)-1-oxopropan-2-yl]-N-(3,3-diphenylpropyl)-3-(4-hydroxyphenyl)propanamide is C[C@H](C(=O)N(C)C)N(CCC(c1ccccc1)c1ccccc1)C(=O)[C@@H](N)Cc1ccc(O)cc1.
What is the InChIKey of (2S)-2-amino-N-[(2R)-1-(dimethylamino)-1-oxopropan-2-yl]-N-(3,3-diphenylpropyl)-3-(4-hydroxyphenyl)propanamide?
The InChIKey is PHAPONWVNJONKS-ZBLYBZFDSA-N. The full InChI is InChI=1S/C29H35N3O3/c1-21(28(34)31(2)3)32(29(35)27(30)20-22-14-16-25(33)17-15-22)19-18-26(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-17,21,26-27,33H,18-20,30H2,1-3H3/t21-,27+/m1/s1.
What are the key properties of (2S)-2-amino-N-[(2R)-1-(dimethylamino)-1-oxopropan-2-yl]-N-(3,3-diphenylpropyl)-3-(4-hydroxyphenyl)propanamide?
(2S)-2-amino-N-[(2R)-1-(dimethylamino)-1-oxopropan-2-yl]-N-(3,3-diphenylpropyl)-3-(4-hydroxyphenyl)propanamide has a molecular weight of 473.62 g/mol, XLogP of 3.79, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2R)-1-(dimethylamino)-1-oxopropan-2-yl]-N-(3,3-diphenylpropyl)-3-(4-hydroxyphenyl)propanamide is sourced from PubChem (CID 70440788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).