N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-3-(3,4-dichlorophenyl)-4-hydroxybenzamide

C26H26Cl2N2O3 — CID 44535300

IUPACN-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-3-(3,4-dichlorophenyl)-4-hydroxybenzamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(O)c(-c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C26H26Cl2N2O3/c1-2-3-13-29-26(33)23(14-17-7-5-4-6-8-17)30-25(32)19-10-12-24(31)20(15-19)18-9-11-21(27)22(28)16-18/h4-12,15-16,23,31H,2-3,13-14H2,1H3,(H,29,33)(H,30,32)/t23-/m0/s1
InChIKeyLZWUWRSQYLAIAW-QHCPKHFHSA-N
MW485.41 g/mol
LogP5.62
Rot. Bonds9

About N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-3-(3,4-dichlorophenyl)-4-hydroxybenzamide

N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-3-(3,4-dichlorophenyl)-4-hydroxybenzamide (PubChem CID 44535300) has the molecular formula C26H26Cl2N2O3 and a molecular weight of 485.41 g/mol. Its IUPAC name is N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-3-(3,4-dichlorophenyl)-4-hydroxybenzamide.

Molecular Properties

Compound NameN-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-3-(3,4-dichlorophenyl)-4-hydroxybenzamide
PubChem CID44535300
Molecular FormulaC26H26Cl2N2O3
Molecular Weight485.41 g/mol
Exact Mass484.13
IUPAC NameN-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-3-(3,4-dichlorophenyl)-4-hydroxybenzamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(O)c(-c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C26H26Cl2N2O3/c1-2-3-13-29-26(33)23(14-17-7-5-4-6-8-17)30-25(32)19-10-12-24(31)20(15-19)18-9-11-21(27)22(28)16-18/h4-12,15-16,23,31H,2-3,13-14H2,1H3,(H,29,33)(H,30,32)/t23-/m0/s1
InChIKeyLZWUWRSQYLAIAW-QHCPKHFHSA-N
XLogP5.62
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.41
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-3-(3,4-dichlorophenyl)-4-hydroxybenzamide?
The IUPAC name of N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-3-(3,4-dichlorophenyl)-4-hydroxybenzamide (CID 44535300) is N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-3-(3,4-dichlorophenyl)-4-hydroxybenzamide.
What is the SMILES notation for N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-3-(3,4-dichlorophenyl)-4-hydroxybenzamide?
The canonical SMILES for N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-3-(3,4-dichlorophenyl)-4-hydroxybenzamide is CCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(O)c(-c2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-3-(3,4-dichlorophenyl)-4-hydroxybenzamide?
The InChIKey is LZWUWRSQYLAIAW-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H26Cl2N2O3/c1-2-3-13-29-26(33)23(14-17-7-5-4-6-8-17)30-25(32)19-10-12-24(31)20(15-19)18-9-11-21(27)22(28)16-18/h4-12,15-16,23,31H,2-3,13-14H2,1H3,(H,29,33)(H,30,32)/t23-/m0/s1.
What are the key properties of N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-3-(3,4-dichlorophenyl)-4-hydroxybenzamide?
N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-3-(3,4-dichlorophenyl)-4-hydroxybenzamide has a molecular weight of 485.41 g/mol, XLogP of 5.62, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-3-(3,4-dichlorophenyl)-4-hydroxybenzamide is sourced from PubChem (CID 44535300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).