4-[[(2R)-2-[[(S)-(4-propylphenyl)-thiophen-2-ylmethyl]amino]propanoyl]amino]benzamide

C24H27N3O2S — CID 9136265

IUPAC4-[[(2R)-2-[[(S)-(4-propylphenyl)-thiophen-2-ylmethyl]amino]propanoyl]amino]benzamide
SMILESCCCc1ccc([C@H](N[C@H](C)C(=O)Nc2ccc(C(N)=O)cc2)c2cccs2)cc1
InChIInChI=1S/C24H27N3O2S/c1-3-5-17-7-9-18(10-8-17)22(21-6-4-15-30-21)26-16(2)24(29)27-20-13-11-19(12-14-20)23(25)28/h4,6-16,22,26H,3,5H2,1-2H3,(H2,25,28)(H,27,29)/t16-,22+/m1/s1
InChIKeyVNAQSMPINVIHJQ-ZHRRBRCNSA-N
MW421.57 g/mol
LogP4.51
Rot. Bonds9

About 4-[[(2R)-2-[[(S)-(4-propylphenyl)-thiophen-2-ylmethyl]amino]propanoyl]amino]benzamide

4-[[(2R)-2-[[(S)-(4-propylphenyl)-thiophen-2-ylmethyl]amino]propanoyl]amino]benzamide (PubChem CID 9136265) has the molecular formula C24H27N3O2S and a molecular weight of 421.57 g/mol. Its IUPAC name is 4-[[(2R)-2-[[(S)-(4-propylphenyl)-thiophen-2-ylmethyl]amino]propanoyl]amino]benzamide.

Molecular Properties

Compound Name4-[[(2R)-2-[[(S)-(4-propylphenyl)-thiophen-2-ylmethyl]amino]propanoyl]amino]benzamide
PubChem CID9136265
Molecular FormulaC24H27N3O2S
Molecular Weight421.57 g/mol
Exact Mass421.18
IUPAC Name4-[[(2R)-2-[[(S)-(4-propylphenyl)-thiophen-2-ylmethyl]amino]propanoyl]amino]benzamide
SMILESCCCc1ccc([C@H](N[C@H](C)C(=O)Nc2ccc(C(N)=O)cc2)c2cccs2)cc1
InChIInChI=1S/C24H27N3O2S/c1-3-5-17-7-9-18(10-8-17)22(21-6-4-15-30-21)26-16(2)24(29)27-20-13-11-19(12-14-20)23(25)28/h4,6-16,22,26H,3,5H2,1-2H3,(H2,25,28)(H,27,29)/t16-,22+/m1/s1
InChIKeyVNAQSMPINVIHJQ-ZHRRBRCNSA-N
XLogP4.51
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(2S)-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]propanoyl]amino]benzamide
CID 9051191
4-[[2-[[(R)-(4-propylphenyl)-thiophen-2-ylmethyl]amino]acetyl]amino]benzamide
CID 9136177
(2R)-2-[[(R)-(4-propylphenyl)-thiophen-2-ylmethyl]amino]propanamide
CID 9136299
methyl N-[(2S)-2-[[(R)-(4-propylphenyl)-thiophen-2-ylmethyl]amino]propanoyl]carbamate
CID 9136375
(2R)-N-(4-cyanophenyl)-2-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]propanamide
CID 8769334
(2S)-N-(4-acetamidophenyl)-2-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]propanamide
CID 9051950
(2R)-N-(4-acetamidophenyl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]propanamide
CID 9051953
(2R)-N-carbamoyl-2-[[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]propanamide
CID 8769401
(2R)-N-carbamoyl-2-[[(S)-(4-ethylphenyl)-thiophen-2-ylmethyl]amino]propanamide
CID 8769399
4-[[(2R)-2-(benzhydrylamino)propanoyl]amino]benzamide
CID 7971112
(2R)-N-(4-chlorophenyl)-2-[[(R)-phenyl(thiophen-2-yl)methyl]amino]propanamide
CID 9051206
N-[(4-propylphenyl)-thiophen-2-ylmethyl]ethanamine
CID 43393768

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-2-[[(S)-(4-propylphenyl)-thiophen-2-ylmethyl]amino]propanoyl]amino]benzamide?
The IUPAC name of 4-[[(2R)-2-[[(S)-(4-propylphenyl)-thiophen-2-ylmethyl]amino]propanoyl]amino]benzamide (CID 9136265) is 4-[[(2R)-2-[[(S)-(4-propylphenyl)-thiophen-2-ylmethyl]amino]propanoyl]amino]benzamide.
What is the SMILES notation for 4-[[(2R)-2-[[(S)-(4-propylphenyl)-thiophen-2-ylmethyl]amino]propanoyl]amino]benzamide?
The canonical SMILES for 4-[[(2R)-2-[[(S)-(4-propylphenyl)-thiophen-2-ylmethyl]amino]propanoyl]amino]benzamide is CCCc1ccc([C@H](N[C@H](C)C(=O)Nc2ccc(C(N)=O)cc2)c2cccs2)cc1.
What is the InChIKey of 4-[[(2R)-2-[[(S)-(4-propylphenyl)-thiophen-2-ylmethyl]amino]propanoyl]amino]benzamide?
The InChIKey is VNAQSMPINVIHJQ-ZHRRBRCNSA-N. The full InChI is InChI=1S/C24H27N3O2S/c1-3-5-17-7-9-18(10-8-17)22(21-6-4-15-30-21)26-16(2)24(29)27-20-13-11-19(12-14-20)23(25)28/h4,6-16,22,26H,3,5H2,1-2H3,(H2,25,28)(H,27,29)/t16-,22+/m1/s1.
What are the key properties of 4-[[(2R)-2-[[(S)-(4-propylphenyl)-thiophen-2-ylmethyl]amino]propanoyl]amino]benzamide?
4-[[(2R)-2-[[(S)-(4-propylphenyl)-thiophen-2-ylmethyl]amino]propanoyl]amino]benzamide has a molecular weight of 421.57 g/mol, XLogP of 4.51, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-2-[[(S)-(4-propylphenyl)-thiophen-2-ylmethyl]amino]propanoyl]amino]benzamide is sourced from PubChem (CID 9136265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).