N'-hydroxy-N-[3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(4-phenylbutanoylamino)butanediamide

C29H34N4O6 — CID 123162957

IUPACN'-hydroxy-N-[3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(4-phenylbutanoylamino)butanediamide
SMILESCOCC(NC(=O)C(CC(=O)NO)NC(=O)CCCc1ccccc1)C(=O)NCc1cccc2ccccc12
InChIInChI=1S/C29H34N4O6/c1-39-19-25(28(36)30-18-22-14-8-13-21-12-5-6-15-23(21)22)32-29(37)24(17-27(35)33-38)31-26(34)16-7-11-20-9-3-2-4-10-20/h2-6,8-10,12-15,24-25,38H,7,11,16-19H2,1H3,(H,30,36)(H,31,34)(H,32,37)(H,33,35)
InChIKeyQAVXSQKZKXDGFE-UHFFFAOYSA-N
MW534.61 g/mol
LogP1.99
Rot. Bonds14

About N'-hydroxy-N-[3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(4-phenylbutanoylamino)butanediamide

N'-hydroxy-N-[3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(4-phenylbutanoylamino)butanediamide (PubChem CID 123162957) has the molecular formula C29H34N4O6 and a molecular weight of 534.61 g/mol. Its IUPAC name is N'-hydroxy-N-[3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(4-phenylbutanoylamino)butanediamide.

Molecular Properties

Compound NameN'-hydroxy-N-[3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(4-phenylbutanoylamino)butanediamide
PubChem CID123162957
Molecular FormulaC29H34N4O6
Molecular Weight534.61 g/mol
Exact Mass534.25
IUPAC NameN'-hydroxy-N-[3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(4-phenylbutanoylamino)butanediamide
SMILESCOCC(NC(=O)C(CC(=O)NO)NC(=O)CCCc1ccccc1)C(=O)NCc1cccc2ccccc12
InChIInChI=1S/C29H34N4O6/c1-39-19-25(28(36)30-18-22-14-8-13-21-12-5-6-15-23(21)22)32-29(37)24(17-27(35)33-38)31-26(34)16-7-11-20-9-3-2-4-10-20/h2-6,8-10,12-15,24-25,38H,7,11,16-19H2,1H3,(H,30,36)(H,31,34)(H,32,37)(H,33,35)
InChIKeyQAVXSQKZKXDGFE-UHFFFAOYSA-N
XLogP1.99
TPSA145.86 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.61
LogP ≤ 51.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-N',N'-diethyl-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(3-phenylpropanoylamino)butanediamide
CID 123132922
(3S)-4-[[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]amino]-4-oxo-3-(3-phenylpropylamino)butanoic acid
CID 118226695
(2S)-4-(azetidin-1-yl)-N-[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-4-oxo-2-(3-phenylpropanoylamino)butanamide
CID 162663520
(2S)-N-[(2S)-3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-N'-hydroxy-2-(3-phenylpropanoylamino)butanediamide
CID 129094488
acetic acid;3-methoxy-N-(naphthalen-1-ylmethyl)-2-[[2-(3-phenylpropanoylamino)acetyl]amino]propanamide
CID 144886390
(2S)-N-[(2S)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(4-phenylbutanoylamino)butanediamide
CID 118234330
(2R,5S)-6-methoxy-2-methyl-N-(naphthalen-1-ylmethyl)-4-oxo-5-(3-phenylpropanoylamino)hexanamide
CID 158584949
(3S)-4-[[(2S)-1-[(2,3-dimethoxyphenyl)methylamino]-3-methoxy-1-oxopropan-2-yl]amino]-4-oxo-3-(3-phenylpropanoylamino)butanoic acid
CID 118226606
benzyl acetate;3-methoxy-N-(naphthalen-1-ylmethyl)-2-[[2-(3-phenylpropanoylamino)acetyl]amino]propanamide
CID 144886361
tert-butyl N-[(2S)-1-[[(2S)-3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxyamino]-1,4-dioxobutan-2-yl]carbamate
CID 140782387
(2S)-N-[(2S)-3-(4-fluorophenyl)-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-N'-[(2-methylpropan-2-yl)oxy]-2-(3-phenylpropanoylamino)butanediamide
CID 91824176
N-[3-methoxy-1-[(3-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-N'-[(2-methylpropan-2-yl)oxy]-2-(3-phenylpropanoylamino)butanediamide
CID 123517121

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-N-[3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(4-phenylbutanoylamino)butanediamide?
The IUPAC name of N'-hydroxy-N-[3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(4-phenylbutanoylamino)butanediamide (CID 123162957) is N'-hydroxy-N-[3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(4-phenylbutanoylamino)butanediamide.
What is the SMILES notation for N'-hydroxy-N-[3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(4-phenylbutanoylamino)butanediamide?
The canonical SMILES for N'-hydroxy-N-[3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(4-phenylbutanoylamino)butanediamide is COCC(NC(=O)C(CC(=O)NO)NC(=O)CCCc1ccccc1)C(=O)NCc1cccc2ccccc12.
What is the InChIKey of N'-hydroxy-N-[3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(4-phenylbutanoylamino)butanediamide?
The InChIKey is QAVXSQKZKXDGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O6/c1-39-19-25(28(36)30-18-22-14-8-13-21-12-5-6-15-23(21)22)32-29(37)24(17-27(35)33-38)31-26(34)16-7-11-20-9-3-2-4-10-20/h2-6,8-10,12-15,24-25,38H,7,11,16-19H2,1H3,(H,30,36)(H,31,34)(H,32,37)(H,33,35).
What are the key properties of N'-hydroxy-N-[3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(4-phenylbutanoylamino)butanediamide?
N'-hydroxy-N-[3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(4-phenylbutanoylamino)butanediamide has a molecular weight of 534.61 g/mol, XLogP of 1.99, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-N-[3-methoxy-1-(naphthalen-1-ylmethylamino)-1-oxopropan-2-yl]-2-(4-phenylbutanoylamino)butanediamide is sourced from PubChem (CID 123162957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).