(2S)-2-amino-N-[3-(2-chlorobenzoyl)-5-[2-[4-(2-methylpropyl)phenyl]ethyl]thiophen-2-yl]propanamide

C26H29ClN2O2S — CID 139636367

IUPAC(2S)-2-amino-N-[3-(2-chlorobenzoyl)-5-[2-[4-(2-methylpropyl)phenyl]ethyl]thiophen-2-yl]propanamide
SMILESCC(C)Cc1ccc(CCc2cc(C(=O)c3ccccc3Cl)c(NC(=O)[C@H](C)N)s2)cc1
InChIInChI=1S/C26H29ClN2O2S/c1-16(2)14-19-10-8-18(9-11-19)12-13-20-15-22(26(32-20)29-25(31)17(3)28)24(30)21-6-4-5-7-23(21)27/h4-11,15-17H,12-14,28H2,1-3H3,(H,29,31)/t17-/m0/s1
InChIKeyNKUWABBAFOFGSV-KRWDZBQOSA-N
MW469.05 g/mol
LogP5.90
Rot. Bonds9

About (2S)-2-amino-N-[3-(2-chlorobenzoyl)-5-[2-[4-(2-methylpropyl)phenyl]ethyl]thiophen-2-yl]propanamide

(2S)-2-amino-N-[3-(2-chlorobenzoyl)-5-[2-[4-(2-methylpropyl)phenyl]ethyl]thiophen-2-yl]propanamide (PubChem CID 139636367) has the molecular formula C26H29ClN2O2S and a molecular weight of 469.05 g/mol. Its IUPAC name is (2S)-2-amino-N-[3-(2-chlorobenzoyl)-5-[2-[4-(2-methylpropyl)phenyl]ethyl]thiophen-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[3-(2-chlorobenzoyl)-5-[2-[4-(2-methylpropyl)phenyl]ethyl]thiophen-2-yl]propanamide
PubChem CID139636367
Molecular FormulaC26H29ClN2O2S
Molecular Weight469.05 g/mol
Exact Mass468.16
IUPAC Name(2S)-2-amino-N-[3-(2-chlorobenzoyl)-5-[2-[4-(2-methylpropyl)phenyl]ethyl]thiophen-2-yl]propanamide
SMILESCC(C)Cc1ccc(CCc2cc(C(=O)c3ccccc3Cl)c(NC(=O)[C@H](C)N)s2)cc1
InChIInChI=1S/C26H29ClN2O2S/c1-16(2)14-19-10-8-18(9-11-19)12-13-20-15-22(26(32-20)29-25(31)17(3)28)24(30)21-6-4-5-7-23(21)27/h4-11,15-17H,12-14,28H2,1-3H3,(H,29,31)/t17-/m0/s1
InChIKeyNKUWABBAFOFGSV-KRWDZBQOSA-N
XLogP5.90
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.05
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-amino-5-[2-[4-(2-methylpropyl)phenyl]ethyl]thiophen-3-yl]-(2-chlorophenyl)methanone
CID 10692227
2-amino-N-(2-chlorophenyl)propanamide
CID 24704539
N-[2-(2-aminopropanoylamino)ethyl]-2-chlorobenzamide
CID 119278708
(2-chlorophenyl)-[5-ethyl-2-(2-nitroethenylamino)thiophen-3-yl]methanone
CID 67757398
1-(2-methylpropyl)-4-(2-phenylethyl)benzene
CID 56625667
(2S)-2-amino-N-[2-(2-chlorophenyl)ethyl]propanamide
CID 94684847
[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2-chlorobenzoate
CID 7866504
ethyl 5-[(2-chloroacetyl)amino]-4-(2-chlorobenzoyl)thiophene-2-carboxylate
CID 19085208
2-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]benzamide
CID 78814473
ethyl 2-[[2-(2-chlorobenzoyl)oxyacetyl]amino]-5-ethylthiophene-3-carboxylate
CID 7476981
(2R)-2-amino-N-[2-(4-chlorophenyl)ethyl]propanamide
CID 78973575
2-amino-N-(4-propylphenyl)propanamide
CID 43378686

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[3-(2-chlorobenzoyl)-5-[2-[4-(2-methylpropyl)phenyl]ethyl]thiophen-2-yl]propanamide?
The IUPAC name of (2S)-2-amino-N-[3-(2-chlorobenzoyl)-5-[2-[4-(2-methylpropyl)phenyl]ethyl]thiophen-2-yl]propanamide (CID 139636367) is (2S)-2-amino-N-[3-(2-chlorobenzoyl)-5-[2-[4-(2-methylpropyl)phenyl]ethyl]thiophen-2-yl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-[3-(2-chlorobenzoyl)-5-[2-[4-(2-methylpropyl)phenyl]ethyl]thiophen-2-yl]propanamide?
The canonical SMILES for (2S)-2-amino-N-[3-(2-chlorobenzoyl)-5-[2-[4-(2-methylpropyl)phenyl]ethyl]thiophen-2-yl]propanamide is CC(C)Cc1ccc(CCc2cc(C(=O)c3ccccc3Cl)c(NC(=O)[C@H](C)N)s2)cc1.
What is the InChIKey of (2S)-2-amino-N-[3-(2-chlorobenzoyl)-5-[2-[4-(2-methylpropyl)phenyl]ethyl]thiophen-2-yl]propanamide?
The InChIKey is NKUWABBAFOFGSV-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H29ClN2O2S/c1-16(2)14-19-10-8-18(9-11-19)12-13-20-15-22(26(32-20)29-25(31)17(3)28)24(30)21-6-4-5-7-23(21)27/h4-11,15-17H,12-14,28H2,1-3H3,(H,29,31)/t17-/m0/s1.
What are the key properties of (2S)-2-amino-N-[3-(2-chlorobenzoyl)-5-[2-[4-(2-methylpropyl)phenyl]ethyl]thiophen-2-yl]propanamide?
(2S)-2-amino-N-[3-(2-chlorobenzoyl)-5-[2-[4-(2-methylpropyl)phenyl]ethyl]thiophen-2-yl]propanamide has a molecular weight of 469.05 g/mol, XLogP of 5.90, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[3-(2-chlorobenzoyl)-5-[2-[4-(2-methylpropyl)phenyl]ethyl]thiophen-2-yl]propanamide is sourced from PubChem (CID 139636367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).