(2S,3S)-2-[[2-amino-3-(4-ethoxyphenyl)propanoyl]amino]-N-[[4-(aminomethyl)phenyl]methyl]-3-hydroxy-3-phenylpropanamide

C28H34N4O4 — CID 90302016

IUPAC(2S,3S)-2-[[2-amino-3-(4-ethoxyphenyl)propanoyl]amino]-N-[[4-(aminomethyl)phenyl]methyl]-3-hydroxy-3-phenylpropanamide
SMILESCCOc1ccc(CC(N)C(=O)N[C@H](C(=O)NCc2ccc(CN)cc2)[C@@H](O)c2ccccc2)cc1
InChIInChI=1S/C28H34N4O4/c1-2-36-23-14-12-19(13-15-23)16-24(30)27(34)32-25(26(33)22-6-4-3-5-7-22)28(35)31-18-21-10-8-20(17-29)9-11-21/h3-15,24-26,33H,2,16-18,29-30H2,1H3,(H,31,35)(H,32,34)/t24?,25-,26-/m0/s1
InChIKeyPHBWBJVPZUGFDM-WIXBZOCESA-N
MW490.60 g/mol
LogP1.95
Rot. Bonds12

About (2S,3S)-2-[[2-amino-3-(4-ethoxyphenyl)propanoyl]amino]-N-[[4-(aminomethyl)phenyl]methyl]-3-hydroxy-3-phenylpropanamide

(2S,3S)-2-[[2-amino-3-(4-ethoxyphenyl)propanoyl]amino]-N-[[4-(aminomethyl)phenyl]methyl]-3-hydroxy-3-phenylpropanamide (PubChem CID 90302016) has the molecular formula C28H34N4O4 and a molecular weight of 490.60 g/mol. Its IUPAC name is (2S,3S)-2-[[2-amino-3-(4-ethoxyphenyl)propanoyl]amino]-N-[[4-(aminomethyl)phenyl]methyl]-3-hydroxy-3-phenylpropanamide.

Molecular Properties

Compound Name(2S,3S)-2-[[2-amino-3-(4-ethoxyphenyl)propanoyl]amino]-N-[[4-(aminomethyl)phenyl]methyl]-3-hydroxy-3-phenylpropanamide
PubChem CID90302016
Molecular FormulaC28H34N4O4
Molecular Weight490.60 g/mol
Exact Mass490.26
IUPAC Name(2S,3S)-2-[[2-amino-3-(4-ethoxyphenyl)propanoyl]amino]-N-[[4-(aminomethyl)phenyl]methyl]-3-hydroxy-3-phenylpropanamide
SMILESCCOc1ccc(CC(N)C(=O)N[C@H](C(=O)NCc2ccc(CN)cc2)[C@@H](O)c2ccccc2)cc1
InChIInChI=1S/C28H34N4O4/c1-2-36-23-14-12-19(13-15-23)16-24(30)27(34)32-25(26(33)22-6-4-3-5-7-22)28(35)31-18-21-10-8-20(17-29)9-11-21/h3-15,24-26,33H,2,16-18,29-30H2,1H3,(H,31,35)(H,32,34)/t24?,25-,26-/m0/s1
InChIKeyPHBWBJVPZUGFDM-WIXBZOCESA-N
XLogP1.95
TPSA139.70 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 51.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3R)-N-[1-(1-aminoethenyl)piperidin-4-yl]-2-[[(2R)-2-amino-3-(4-ethoxyphenyl)propanoyl]amino]-3-hydroxy-3-phenylpropanamide
CID 58609623
(2R)-2-amino-N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-3-(4-ethoxyphenyl)propanamide
CID 90302139
(2S)-N-[[4-(aminomethyl)phenyl]methyl]-2-[[3-(4-ethoxyphenyl)-2-(methylamino)propanoyl]amino]-3-phenylpropanamide
CID 71186099
(2S)-N-[[4-(aminomethyl)phenyl]methyl]-2-[[(2R)-2-(benzylcarbamoylamino)-3-(4-ethoxyphenyl)propanoyl]amino]-3-phenylpropanamide
CID 71186043
(2S)-N-[[4-(aminomethyl)phenyl]methyl]-2-[[2-(dimethylamino)-3-(4-ethoxyphenyl)propanoyl]amino]-3-phenylpropanamide
CID 71185945
N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-3,3,3-trifluoropropanamide
CID 71185989
N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-4-phenylbutanamide
CID 71185839
N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-3-chlorobenzamide
CID 71185964
benzyl 2-amino-3-(4-ethoxyphenyl)propanoate
CID 19804808
(2R)-N-[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-pyridin-2-ylpropan-2-yl]-3-(4-ethoxyphenyl)-2-(propanoylamino)propanamide
CID 71185871
2-amino-N-[(4-ethoxyphenyl)methyl]-3-methoxypropanamide
CID 120985316
2-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-3-chlorobenzamide
CID 140648421

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[2-amino-3-(4-ethoxyphenyl)propanoyl]amino]-N-[[4-(aminomethyl)phenyl]methyl]-3-hydroxy-3-phenylpropanamide?
The IUPAC name of (2S,3S)-2-[[2-amino-3-(4-ethoxyphenyl)propanoyl]amino]-N-[[4-(aminomethyl)phenyl]methyl]-3-hydroxy-3-phenylpropanamide (CID 90302016) is (2S,3S)-2-[[2-amino-3-(4-ethoxyphenyl)propanoyl]amino]-N-[[4-(aminomethyl)phenyl]methyl]-3-hydroxy-3-phenylpropanamide.
What is the SMILES notation for (2S,3S)-2-[[2-amino-3-(4-ethoxyphenyl)propanoyl]amino]-N-[[4-(aminomethyl)phenyl]methyl]-3-hydroxy-3-phenylpropanamide?
The canonical SMILES for (2S,3S)-2-[[2-amino-3-(4-ethoxyphenyl)propanoyl]amino]-N-[[4-(aminomethyl)phenyl]methyl]-3-hydroxy-3-phenylpropanamide is CCOc1ccc(CC(N)C(=O)N[C@H](C(=O)NCc2ccc(CN)cc2)[C@@H](O)c2ccccc2)cc1.
What is the InChIKey of (2S,3S)-2-[[2-amino-3-(4-ethoxyphenyl)propanoyl]amino]-N-[[4-(aminomethyl)phenyl]methyl]-3-hydroxy-3-phenylpropanamide?
The InChIKey is PHBWBJVPZUGFDM-WIXBZOCESA-N. The full InChI is InChI=1S/C28H34N4O4/c1-2-36-23-14-12-19(13-15-23)16-24(30)27(34)32-25(26(33)22-6-4-3-5-7-22)28(35)31-18-21-10-8-20(17-29)9-11-21/h3-15,24-26,33H,2,16-18,29-30H2,1H3,(H,31,35)(H,32,34)/t24?,25-,26-/m0/s1.
What are the key properties of (2S,3S)-2-[[2-amino-3-(4-ethoxyphenyl)propanoyl]amino]-N-[[4-(aminomethyl)phenyl]methyl]-3-hydroxy-3-phenylpropanamide?
(2S,3S)-2-[[2-amino-3-(4-ethoxyphenyl)propanoyl]amino]-N-[[4-(aminomethyl)phenyl]methyl]-3-hydroxy-3-phenylpropanamide has a molecular weight of 490.60 g/mol, XLogP of 1.95, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[2-amino-3-(4-ethoxyphenyl)propanoyl]amino]-N-[[4-(aminomethyl)phenyl]methyl]-3-hydroxy-3-phenylpropanamide is sourced from PubChem (CID 90302016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).