(2S,3R)-N-[1-(1-aminoethenyl)piperidin-4-yl]-2-[[(2R)-2-amino-3-(4-ethoxyphenyl)propanoyl]amino]-3-hydroxy-3-phenylpropanamide

C27H37N5O4 — CID 58609623

IUPAC(2S,3R)-N-[1-(1-aminoethenyl)piperidin-4-yl]-2-[[(2R)-2-amino-3-(4-ethoxyphenyl)propanoyl]amino]-3-hydroxy-3-phenylpropanamide
SMILESC=C(N)N1CCC(NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccc(OCC)cc2)[C@H](O)c2ccccc2)CC1
InChIInChI=1S/C27H37N5O4/c1-3-36-22-11-9-19(10-12-22)17-23(29)26(34)31-24(25(33)20-7-5-4-6-8-20)27(35)30-21-13-15-32(16-14-21)18(2)28/h4-12,21,23-25,33H,2-3,13-17,28-29H2,1H3,(H,30,35)(H,31,34)/t23-,24+,25-/m1/s1
InChIKeyLFTJKXXZVKXHPD-DSNGMDLFSA-N
MW495.62 g/mol
LogP1.18
Rot. Bonds11

About (2S,3R)-N-[1-(1-aminoethenyl)piperidin-4-yl]-2-[[(2R)-2-amino-3-(4-ethoxyphenyl)propanoyl]amino]-3-hydroxy-3-phenylpropanamide

(2S,3R)-N-[1-(1-aminoethenyl)piperidin-4-yl]-2-[[(2R)-2-amino-3-(4-ethoxyphenyl)propanoyl]amino]-3-hydroxy-3-phenylpropanamide (PubChem CID 58609623) has the molecular formula C27H37N5O4 and a molecular weight of 495.62 g/mol. Its IUPAC name is (2S,3R)-N-[1-(1-aminoethenyl)piperidin-4-yl]-2-[[(2R)-2-amino-3-(4-ethoxyphenyl)propanoyl]amino]-3-hydroxy-3-phenylpropanamide.

Molecular Properties

Compound Name(2S,3R)-N-[1-(1-aminoethenyl)piperidin-4-yl]-2-[[(2R)-2-amino-3-(4-ethoxyphenyl)propanoyl]amino]-3-hydroxy-3-phenylpropanamide
PubChem CID58609623
Molecular FormulaC27H37N5O4
Molecular Weight495.62 g/mol
Exact Mass495.28
IUPAC Name(2S,3R)-N-[1-(1-aminoethenyl)piperidin-4-yl]-2-[[(2R)-2-amino-3-(4-ethoxyphenyl)propanoyl]amino]-3-hydroxy-3-phenylpropanamide
SMILESC=C(N)N1CCC(NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccc(OCC)cc2)[C@H](O)c2ccccc2)CC1
InChIInChI=1S/C27H37N5O4/c1-3-36-22-11-9-19(10-12-22)17-23(29)26(34)31-24(25(33)20-7-5-4-6-8-20)27(35)30-21-13-15-32(16-14-21)18(2)28/h4-12,21,23-25,33H,2-3,13-17,28-29H2,1H3,(H,30,35)(H,31,34)/t23-,24+,25-/m1/s1
InChIKeyLFTJKXXZVKXHPD-DSNGMDLFSA-N
XLogP1.18
TPSA142.94 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 51.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-amino-N-[(2S)-1-[(1-carbamimidoylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]-3-(4-ethoxyphenyl)propanamide
CID 10288839
(2S,3S)-2-[[2-amino-3-(4-ethoxyphenyl)propanoyl]amino]-N-[[4-(aminomethyl)phenyl]methyl]-3-hydroxy-3-phenylpropanamide
CID 90302016
N-[1-[[(2R)-1-[(1-carbamimidoylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide
CID 68540879
(2S)-2-amino-N-(1-benzylpiperidin-4-yl)-3-(4-phenylmethoxyphenyl)propanamide
CID 54424840
2-amino-N-(1-ethylpiperidin-4-yl)-3-phenylpropanamide
CID 61039141
(2S)-2-amino-N-(1-methylpiperidin-4-yl)-3-phenylpropanamide
CID 91079232
2-amino-N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-3-phenylpropanamide
CID 119868626
(2S)-2-amino-N-[1-(3-methylbutanoyl)piperidin-4-yl]-3-phenylpropanamide
CID 119307382
(2R)-2-amino-N-(1-cyclopropylpiperidin-4-yl)-3-phenylpropanamide
CID 78984552
benzyl 2-amino-3-(4-ethoxyphenyl)propanoate
CID 19804808
N-[1-[2-(4-ethoxyphenoxy)acetyl]piperidin-4-yl]-2-phenylacetamide
CID 108551305
N-cyclopropyl-2-[(4-ethoxyphenyl)methyl-methylamino]-2-phenylacetamide
CID 46823044

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[1-(1-aminoethenyl)piperidin-4-yl]-2-[[(2R)-2-amino-3-(4-ethoxyphenyl)propanoyl]amino]-3-hydroxy-3-phenylpropanamide?
The IUPAC name of (2S,3R)-N-[1-(1-aminoethenyl)piperidin-4-yl]-2-[[(2R)-2-amino-3-(4-ethoxyphenyl)propanoyl]amino]-3-hydroxy-3-phenylpropanamide (CID 58609623) is (2S,3R)-N-[1-(1-aminoethenyl)piperidin-4-yl]-2-[[(2R)-2-amino-3-(4-ethoxyphenyl)propanoyl]amino]-3-hydroxy-3-phenylpropanamide.
What is the SMILES notation for (2S,3R)-N-[1-(1-aminoethenyl)piperidin-4-yl]-2-[[(2R)-2-amino-3-(4-ethoxyphenyl)propanoyl]amino]-3-hydroxy-3-phenylpropanamide?
The canonical SMILES for (2S,3R)-N-[1-(1-aminoethenyl)piperidin-4-yl]-2-[[(2R)-2-amino-3-(4-ethoxyphenyl)propanoyl]amino]-3-hydroxy-3-phenylpropanamide is C=C(N)N1CCC(NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccc(OCC)cc2)[C@H](O)c2ccccc2)CC1.
What is the InChIKey of (2S,3R)-N-[1-(1-aminoethenyl)piperidin-4-yl]-2-[[(2R)-2-amino-3-(4-ethoxyphenyl)propanoyl]amino]-3-hydroxy-3-phenylpropanamide?
The InChIKey is LFTJKXXZVKXHPD-DSNGMDLFSA-N. The full InChI is InChI=1S/C27H37N5O4/c1-3-36-22-11-9-19(10-12-22)17-23(29)26(34)31-24(25(33)20-7-5-4-6-8-20)27(35)30-21-13-15-32(16-14-21)18(2)28/h4-12,21,23-25,33H,2-3,13-17,28-29H2,1H3,(H,30,35)(H,31,34)/t23-,24+,25-/m1/s1.
What are the key properties of (2S,3R)-N-[1-(1-aminoethenyl)piperidin-4-yl]-2-[[(2R)-2-amino-3-(4-ethoxyphenyl)propanoyl]amino]-3-hydroxy-3-phenylpropanamide?
(2S,3R)-N-[1-(1-aminoethenyl)piperidin-4-yl]-2-[[(2R)-2-amino-3-(4-ethoxyphenyl)propanoyl]amino]-3-hydroxy-3-phenylpropanamide has a molecular weight of 495.62 g/mol, XLogP of 1.18, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-[1-(1-aminoethenyl)piperidin-4-yl]-2-[[(2R)-2-amino-3-(4-ethoxyphenyl)propanoyl]amino]-3-hydroxy-3-phenylpropanamide is sourced from PubChem (CID 58609623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).