3-[4-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butoxy]-N-[2-(3-hydroxypropylamino)-2-oxoethyl]naphthalene-1-carboxamide

C29H36N4O6 — CID 90718151

IUPAC3-[4-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butoxy]-N-[2-(3-hydroxypropylamino)-2-oxoethyl]naphthalene-1-carboxamide
SMILESN[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCOc1cc(C(=O)NCC(=O)NCCCO)c2ccccc2c1
InChIInChI=1S/C29H36N4O6/c30-26(16-20-8-10-22(35)11-9-20)29(38)32-12-3-4-15-39-23-17-21-6-1-2-7-24(21)25(18-23)28(37)33-19-27(36)31-13-5-14-34/h1-2,6-11,17-18,26,34-35H,3-5,12-16,19,30H2,(H,31,36)(H,32,38)(H,33,37)/t26-/m0/s1
InChIKeyHEIPPCDZUJTVLA-SANMLTNESA-N
MW536.63 g/mol
LogP1.62
Rot. Bonds15

About 3-[4-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butoxy]-N-[2-(3-hydroxypropylamino)-2-oxoethyl]naphthalene-1-carboxamide

3-[4-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butoxy]-N-[2-(3-hydroxypropylamino)-2-oxoethyl]naphthalene-1-carboxamide (PubChem CID 90718151) has the molecular formula C29H36N4O6 and a molecular weight of 536.63 g/mol. Its IUPAC name is 3-[4-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butoxy]-N-[2-(3-hydroxypropylamino)-2-oxoethyl]naphthalene-1-carboxamide.

Molecular Properties

Compound Name3-[4-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butoxy]-N-[2-(3-hydroxypropylamino)-2-oxoethyl]naphthalene-1-carboxamide
PubChem CID90718151
Molecular FormulaC29H36N4O6
Molecular Weight536.63 g/mol
Exact Mass536.26
IUPAC Name3-[4-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butoxy]-N-[2-(3-hydroxypropylamino)-2-oxoethyl]naphthalene-1-carboxamide
SMILESN[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCOc1cc(C(=O)NCC(=O)NCCCO)c2ccccc2c1
InChIInChI=1S/C29H36N4O6/c30-26(16-20-8-10-22(35)11-9-20)29(38)32-12-3-4-15-39-23-17-21-6-1-2-7-24(21)25(18-23)28(37)33-19-27(36)31-13-5-14-34/h1-2,6-11,17-18,26,34-35H,3-5,12-16,19,30H2,(H,31,36)(H,32,38)(H,33,37)/t26-/m0/s1
InChIKeyHEIPPCDZUJTVLA-SANMLTNESA-N
XLogP1.62
TPSA163.01 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.63
LogP ≤ 51.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[4-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butoxy]-N-[2-(3-hydroxypropylamino)-2-oxoethyl]naphthalene-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-amino-3-(4-hydroxyphenyl)-N-(4-naphthalen-2-yloxybutyl)propanamide
CID 91386192
(2S)-2-amino-N-[2-[[(2S)-1-[[2-(butylamino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-phenylpropanamide
CID 25153688
2-amino-N-(3-hydroxypropyl)-3-phenylpropanamide
CID 14308256
(2R)-2-amino-N-[2-(2-hydroxyethoxy)ethyl]-3-(4-hydroxyphenyl)propanamide
CID 104904975
(2S)-2-amino-N-[4-[2-[2-(carbamoylamino)-2-oxoethyl]phenoxy]butyl]-3-(4-hydroxyphenyl)propanamide
CID 90930744
(2S)-2-amino-N-(2-hydroxyethyl)-3-(4-hydroxyphenyl)propanamide
CID 61155006
(2R)-2-amino-3-(4-hydroxyphenyl)-N-(5-methylhexyl)propanamide
CID 104905427
(2R)-2-amino-N-(4-aminobutyl)-3-(4-hydroxyphenyl)propanamide
CID 104904980
(2R)-2-amino-N-[4-(2-methoxyethoxy)butyl]-3-phenylpropanamide
CID 103796209
2-amino-N-(3-butoxypropyl)-3-(4-hydroxyphenyl)propanamide
CID 114350754
(2R)-2-amino-N-(5-methoxypentyl)-3-phenylpropanamide
CID 103796033
(2S)-2-amino-N-(3-phenoxypropyl)-3-(4-phenylmethoxyphenyl)propanamide
CID 131720927

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butoxy]-N-[2-(3-hydroxypropylamino)-2-oxoethyl]naphthalene-1-carboxamide?
The IUPAC name of 3-[4-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butoxy]-N-[2-(3-hydroxypropylamino)-2-oxoethyl]naphthalene-1-carboxamide (CID 90718151) is 3-[4-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butoxy]-N-[2-(3-hydroxypropylamino)-2-oxoethyl]naphthalene-1-carboxamide.
What is the SMILES notation for 3-[4-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butoxy]-N-[2-(3-hydroxypropylamino)-2-oxoethyl]naphthalene-1-carboxamide?
The canonical SMILES for 3-[4-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butoxy]-N-[2-(3-hydroxypropylamino)-2-oxoethyl]naphthalene-1-carboxamide is N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCOc1cc(C(=O)NCC(=O)NCCCO)c2ccccc2c1.
What is the InChIKey of 3-[4-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butoxy]-N-[2-(3-hydroxypropylamino)-2-oxoethyl]naphthalene-1-carboxamide?
The InChIKey is HEIPPCDZUJTVLA-SANMLTNESA-N. The full InChI is InChI=1S/C29H36N4O6/c30-26(16-20-8-10-22(35)11-9-20)29(38)32-12-3-4-15-39-23-17-21-6-1-2-7-24(21)25(18-23)28(37)33-19-27(36)31-13-5-14-34/h1-2,6-11,17-18,26,34-35H,3-5,12-16,19,30H2,(H,31,36)(H,32,38)(H,33,37)/t26-/m0/s1.
What are the key properties of 3-[4-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butoxy]-N-[2-(3-hydroxypropylamino)-2-oxoethyl]naphthalene-1-carboxamide?
3-[4-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butoxy]-N-[2-(3-hydroxypropylamino)-2-oxoethyl]naphthalene-1-carboxamide has a molecular weight of 536.63 g/mol, XLogP of 1.62, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butoxy]-N-[2-(3-hydroxypropylamino)-2-oxoethyl]naphthalene-1-carboxamide is sourced from PubChem (CID 90718151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).