N-[4-(butylamino)-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide

C28H35N5O4 — CID 67678027

IUPACN-[4-(butylamino)-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
SMILESCCCCNCC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1
InChIInChI=1S/C28H35N5O4/c1-2-3-15-30-18-25(34)23(16-19-9-5-4-6-10-19)32-28(37)24(17-26(29)35)33-27(36)22-14-13-20-11-7-8-12-21(20)31-22/h4-14,23-25,30,34H,2-3,15-18H2,1H3,(H2,29,35)(H,32,37)(H,33,36)
InChIKeyHYMWQFBZRGUNBF-UHFFFAOYSA-N
MW505.62 g/mol
LogP1.69
Rot. Bonds14

About N-[4-(butylamino)-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide

N-[4-(butylamino)-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide (PubChem CID 67678027) has the molecular formula C28H35N5O4 and a molecular weight of 505.62 g/mol. Its IUPAC name is N-[4-(butylamino)-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide.

Molecular Properties

Compound NameN-[4-(butylamino)-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
PubChem CID67678027
Molecular FormulaC28H35N5O4
Molecular Weight505.62 g/mol
Exact Mass505.27
IUPAC NameN-[4-(butylamino)-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
SMILESCCCCNCC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1
InChIInChI=1S/C28H35N5O4/c1-2-3-15-30-18-25(34)23(16-19-9-5-4-6-10-19)32-28(37)24(17-26(29)35)33-27(36)22-14-13-20-11-7-8-12-21(20)31-22/h4-14,23-25,30,34H,2-3,15-18H2,1H3,(H2,29,35)(H,32,37)(H,33,36)
InChIKeyHYMWQFBZRGUNBF-UHFFFAOYSA-N
XLogP1.69
TPSA146.44 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 51.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[[(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-propan-2-ylamino]carbamic acid
CID 91564625
N-[4-[2-(tert-butylcarbamoyl)phenyl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
CID 19592270
N-[(2S,3R)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
CID 54127415
(2S)-N-[(2S,3R)-4-[4-(tert-butylcarbamoyl)phenyl]sulfanyl-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
CID 503065
(2R)-N-[(2S,3S)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
CID 124587484
methyl N-[(2S)-1-[[3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-butoxy-4-phenylbutyl]-(benzylamino)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67670836
N-[(3S,6S,7R)-1-amino-8-[2-(butylcarbamoyl)phenyl]-7-hydroxy-1,4-dioxo-6-(pyridin-3-ylmethyl)octan-3-yl]quinoline-2-carboxamide
CID 67781190
(2S)-N-[(2S)-3-hydroxy-4-[(2S)-2-[[(2S)-3-methyl-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide
CID 10056250
(2S)-N-[(2S,3R)-4-[(3S,4aS,8aR)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide;methanesulfonic acid
CID 131706744
(5S)-6-[[(3S)-1-amino-1-oxohexadecan-3-yl]-butylamino]-6-oxo-5-(quinoline-2-carbonylamino)hexanoic acid
CID 57095984
(2S)-N-[(2S,3R)-4-[benzenesulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-N'-methyl-2-(quinoline-2-carbonylamino)butanediamide
CID 508305
tert-butyl N-[[(3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-oxo-4-phenylbutyl]-propan-2-ylamino]carbamate
CID 10121551

Frequently Asked Questions

What is the IUPAC name of N-[4-(butylamino)-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide?
The IUPAC name of N-[4-(butylamino)-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide (CID 67678027) is N-[4-(butylamino)-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide.
What is the SMILES notation for N-[4-(butylamino)-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide?
The canonical SMILES for N-[4-(butylamino)-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide is CCCCNCC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1.
What is the InChIKey of N-[4-(butylamino)-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide?
The InChIKey is HYMWQFBZRGUNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O4/c1-2-3-15-30-18-25(34)23(16-19-9-5-4-6-10-19)32-28(37)24(17-26(29)35)33-27(36)22-14-13-20-11-7-8-12-21(20)31-22/h4-14,23-25,30,34H,2-3,15-18H2,1H3,(H2,29,35)(H,32,37)(H,33,36).
What are the key properties of N-[4-(butylamino)-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide?
N-[4-(butylamino)-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide has a molecular weight of 505.62 g/mol, XLogP of 1.69, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(butylamino)-3-hydroxy-1-phenylbutan-2-yl]-2-(quinoline-2-carbonylamino)butanediamide is sourced from PubChem (CID 67678027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).