Hydroxyethylamine-based inhibitor 17d

C37H43N5O5 — CID 6539271

IUPACN-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-3-[3-(2-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide
SMILESCC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CN[C@@H](CC2=CC(=CC=C2)C3=CC=CC=C3OC)C(=O)N)O)NC(=O)C4=CC=CC=N4
InChIInChI=1S/C37H43N5O5/c1-24(2)34(42-36(45)29-17-9-10-19-39-29)37(46)41-30(21-25-12-5-4-6-13-25)32(43)23-40-31(35(38)44)22-26-14-11-15-27(20-26)28-16-7-8-18-33(28)47-3/h4-20,24,30-32,34,40,43H,21-23H2,1-3H3,(H2,38,44)(H,41,46)(H,42,45)/t30-,31-,32-,34-/m0/s1
InChIKeyNHXBRMTYDNOYDY-SUGCFTRWSA-N
MW637.80 g/mol
LogP4.70
Rot. Bonds16

About Hydroxyethylamine-based inhibitor 17d

Hydroxyethylamine-based inhibitor 17d (PubChem CID 6539271) has the molecular formula C37H43N5O5 and a molecular weight of 637.80 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-3-[3-(2-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameHydroxyethylamine-based inhibitor 17d
PubChem CID6539271
Molecular FormulaC37H43N5O5
Molecular Weight637.80 g/mol
Exact Mass637.33
IUPAC NameN-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-3-[3-(2-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide
SMILESCC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CN[C@@H](CC2=CC(=CC=C2)C3=CC=CC=C3OC)C(=O)N)O)NC(=O)C4=CC=CC=N4
InChIInChI=1S/C37H43N5O5/c1-24(2)34(42-36(45)29-17-9-10-19-39-29)37(46)41-30(21-25-12-5-4-6-13-25)32(43)23-40-31(35(38)44)22-26-14-11-15-27(20-26)28-16-7-8-18-33(28)47-3/h4-20,24,30-32,34,40,43H,21-23H2,1-3H3,(H2,38,44)(H,41,46)(H,42,45)/t30-,31-,32-,34-/m0/s1
InChIKeyNHXBRMTYDNOYDY-SUGCFTRWSA-N
XLogP4.70
TPSA156.00 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms47
Complexity975

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.80
LogP ≤ 54.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,4R)-N-tert-butyl-1-[(2R,3S)-3-[2-(2,6-dimethylphenoxy)acetamido]-2-hydroxy-4-phenylbutyl]-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide
CID 477521
(2S,4R)-N-tert-butyl-1-[(2R,3S)-2-hydroxy-3-[(3-hydroxy-2-methylphenyl)formamido]-4-phenylbutyl]-4-(pyridin-4-ylmethoxy)piperidine-2-carboxamide
CID 477522
3-[1-(4-Hydroxy-2-oxo-2H-1-benzopyran-3-yl)propyl]-N-[2-methyl-1-[[(2-pyridinylmethyl)amino]carbonyl]butyl]benzamide
CID 54689036
3-(2-({[(1R)-1-(3,5-Dimethylphenyl)-3-methylbutyl]-amino}carbonyl)-4-{[(6-methylpyridin-3-yl)oxy]methyl}-phenyl)propanoic acid
CID 10051189
3-(2-({[(1R)-1-(3,5-Dimethylphenyl)-3-methylbutyl]-amino}carbonyl)-4-{[(2-methylpyridin-3-yl)oxy]methyl}-phenyl)propanoic acid
CID 10480657
Palinavir deriv. 14
CID 5327461
Hydroxyethylamine-based inhibitor 16a
CID 6539267
Hydroxyethylamine-based inhibitor 16b
CID 6539268
Hydroxyethylamine-based inhibitor 16c
CID 6539269
Hydroxyethylamine-based inhibitor 16d
CID 6539270
Hydroxyethylamine-based inhibitor 17b
CID 6539273
Hydroxyethylamine-based inhibitor 17a
CID 6539274

Frequently Asked Questions

What is the IUPAC name of Hydroxyethylamine-based inhibitor 17d?
The IUPAC name of Hydroxyethylamine-based inhibitor 17d (CID 6539271) is N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-3-[3-(2-methoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide.
What is the SMILES notation for Hydroxyethylamine-based inhibitor 17d?
The canonical SMILES for Hydroxyethylamine-based inhibitor 17d is CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CN[C@@H](CC2=CC(=CC=C2)C3=CC=CC=C3OC)C(=O)N)O)NC(=O)C4=CC=CC=N4.
What is the InChIKey of Hydroxyethylamine-based inhibitor 17d?
The InChIKey is NHXBRMTYDNOYDY-SUGCFTRWSA-N. The full InChI is InChI=1S/C37H43N5O5/c1-24(2)34(42-36(45)29-17-9-10-19-39-29)37(46)41-30(21-25-12-5-4-6-13-25)32(43)23-40-31(35(38)44)22-26-14-11-15-27(20-26)28-16-7-8-18-33(28)47-3/h4-20,24,30-32,34,40,43H,21-23H2,1-3H3,(H2,38,44)(H,41,46)(H,42,45)/t30-,31-,32-,34-/m0/s1.
What are the key properties of Hydroxyethylamine-based inhibitor 17d?
Hydroxyethylamine-based inhibitor 17d has a molecular weight of 637.80 g/mol, XLogP of 4.70, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Hydroxyethylamine-based inhibitor 17d is sourced from PubChem (CID 6539271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).