N-[(3R,4S)-4-amino-1-hydroxy-2-oxopentan-3-yl]-4-[4-[2-(4-morpholin-4-ylphenyl)ethynyl]phenyl]piperazine-1-carboxamide

C28H35N5O4 — CID 58412917

IUPACN-[(3R,4S)-4-amino-1-hydroxy-2-oxopentan-3-yl]-4-[4-[2-(4-morpholin-4-ylphenyl)ethynyl]phenyl]piperazine-1-carboxamide
SMILESC[C@H](N)[C@@H](NC(=O)N1CCN(c2ccc(C#Cc3ccc(N4CCOCC4)cc3)cc2)CC1)C(=O)CO
InChIInChI=1S/C28H35N5O4/c1-21(29)27(26(35)20-34)30-28(36)33-14-12-31(13-15-33)24-8-4-22(5-9-24)2-3-23-6-10-25(11-7-23)32-16-18-37-19-17-32/h4-11,21,27,34H,12-20,29H2,1H3,(H,30,36)/t21-,27+/m0/s1
InChIKeyIYMLVKKZNOBQKO-KDYSTLNUSA-N
MW505.62 g/mol
LogP1.03
Rot. Bonds6

About N-[(3R,4S)-4-amino-1-hydroxy-2-oxopentan-3-yl]-4-[4-[2-(4-morpholin-4-ylphenyl)ethynyl]phenyl]piperazine-1-carboxamide

N-[(3R,4S)-4-amino-1-hydroxy-2-oxopentan-3-yl]-4-[4-[2-(4-morpholin-4-ylphenyl)ethynyl]phenyl]piperazine-1-carboxamide (PubChem CID 58412917) has the molecular formula C28H35N5O4 and a molecular weight of 505.62 g/mol. Its IUPAC name is N-[(3R,4S)-4-amino-1-hydroxy-2-oxopentan-3-yl]-4-[4-[2-(4-morpholin-4-ylphenyl)ethynyl]phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-amino-1-hydroxy-2-oxopentan-3-yl]-4-[4-[2-(4-morpholin-4-ylphenyl)ethynyl]phenyl]piperazine-1-carboxamide
PubChem CID58412917
Molecular FormulaC28H35N5O4
Molecular Weight505.62 g/mol
Exact Mass505.27
IUPAC NameN-[(3R,4S)-4-amino-1-hydroxy-2-oxopentan-3-yl]-4-[4-[2-(4-morpholin-4-ylphenyl)ethynyl]phenyl]piperazine-1-carboxamide
SMILESC[C@H](N)[C@@H](NC(=O)N1CCN(c2ccc(C#Cc3ccc(N4CCOCC4)cc3)cc2)CC1)C(=O)CO
InChIInChI=1S/C28H35N5O4/c1-21(29)27(26(35)20-34)30-28(36)33-14-12-31(13-15-33)24-8-4-22(5-9-24)2-3-23-6-10-25(11-7-23)32-16-18-37-19-17-32/h4-11,21,27,34H,12-20,29H2,1H3,(H,30,36)/t21-,27+/m0/s1
InChIKeyIYMLVKKZNOBQKO-KDYSTLNUSA-N
XLogP1.03
TPSA111.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3S,4S)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-(2-phenylethynyl)phenyl]piperazine-1-carboxamide
CID 58412906
N-[(2R,3S)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-(4-morpholin-4-ylphenyl)phenyl]piperazine-1-carboxamide
CID 88903970
N-[(3S,4R)-1,4-dihydroxy-2-oxopentan-3-yl]-4-[4-(2-pyridin-2-ylethynyl)phenyl]piperazine-1-carboxamide
CID 58412918
4-[4-[2-[4-(cyanomethyl)phenyl]ethynyl]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]piperazine-1-carboxamide
CID 44634204
methyl (2S,3R)-3-hydroxy-2-[[4-[4-(2-pyrazin-2-ylethynyl)phenyl]piperazine-1-carbonyl]amino]butanoate
CID 58412980
(2S,3R)-3-hydroxy-2-[[4-[4-(2-pyrazin-2-ylethynyl)phenyl]piperazine-1-carbonyl]amino]butanoic acid
CID 58412875
N-[(3S,4R)-4-amino-1-hydroxy-2-oxopentan-3-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethyl]benzamide
CID 158328594
4-[4-[2-(4-aminophenyl)ethynyl]phenyl]-N-[(2S)-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]piperazine-1-carboxamide
CID 130347585
2-amino-N-(4-morpholin-4-ylphenyl)propanamide
CID 60638930
methyl (2S)-2-[[4-(4-iodophenyl)piperazine-1-carbonyl]amino]-3-methylbutanoate
CID 58412987
methyl (2S,3R)-2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-3-methylpentanoate
CID 2012778
N-butan-2-yl-4-morpholin-4-ylbenzamide
CID 47147969

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-amino-1-hydroxy-2-oxopentan-3-yl]-4-[4-[2-(4-morpholin-4-ylphenyl)ethynyl]phenyl]piperazine-1-carboxamide?
The IUPAC name of N-[(3R,4S)-4-amino-1-hydroxy-2-oxopentan-3-yl]-4-[4-[2-(4-morpholin-4-ylphenyl)ethynyl]phenyl]piperazine-1-carboxamide (CID 58412917) is N-[(3R,4S)-4-amino-1-hydroxy-2-oxopentan-3-yl]-4-[4-[2-(4-morpholin-4-ylphenyl)ethynyl]phenyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[(3R,4S)-4-amino-1-hydroxy-2-oxopentan-3-yl]-4-[4-[2-(4-morpholin-4-ylphenyl)ethynyl]phenyl]piperazine-1-carboxamide?
The canonical SMILES for N-[(3R,4S)-4-amino-1-hydroxy-2-oxopentan-3-yl]-4-[4-[2-(4-morpholin-4-ylphenyl)ethynyl]phenyl]piperazine-1-carboxamide is C[C@H](N)[C@@H](NC(=O)N1CCN(c2ccc(C#Cc3ccc(N4CCOCC4)cc3)cc2)CC1)C(=O)CO.
What is the InChIKey of N-[(3R,4S)-4-amino-1-hydroxy-2-oxopentan-3-yl]-4-[4-[2-(4-morpholin-4-ylphenyl)ethynyl]phenyl]piperazine-1-carboxamide?
The InChIKey is IYMLVKKZNOBQKO-KDYSTLNUSA-N. The full InChI is InChI=1S/C28H35N5O4/c1-21(29)27(26(35)20-34)30-28(36)33-14-12-31(13-15-33)24-8-4-22(5-9-24)2-3-23-6-10-25(11-7-23)32-16-18-37-19-17-32/h4-11,21,27,34H,12-20,29H2,1H3,(H,30,36)/t21-,27+/m0/s1.
What are the key properties of N-[(3R,4S)-4-amino-1-hydroxy-2-oxopentan-3-yl]-4-[4-[2-(4-morpholin-4-ylphenyl)ethynyl]phenyl]piperazine-1-carboxamide?
N-[(3R,4S)-4-amino-1-hydroxy-2-oxopentan-3-yl]-4-[4-[2-(4-morpholin-4-ylphenyl)ethynyl]phenyl]piperazine-1-carboxamide has a molecular weight of 505.62 g/mol, XLogP of 1.03, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-amino-1-hydroxy-2-oxopentan-3-yl]-4-[4-[2-(4-morpholin-4-ylphenyl)ethynyl]phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 58412917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).