(2S)-N-[(2-amino-1,3-thiazol-5-yl)methyl]-3-(4-chlorophenyl)-2-[2-[methyl(propan-2-yl)amino]propanoylamino]propanamide

C20H28ClN5O2S — CID 87309804

IUPAC(2S)-N-[(2-amino-1,3-thiazol-5-yl)methyl]-3-(4-chlorophenyl)-2-[2-[methyl(propan-2-yl)amino]propanoylamino]propanamide
SMILESCC(C)N(C)C(C)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)NCc1cnc(N)s1
InChIInChI=1S/C20H28ClN5O2S/c1-12(2)26(4)13(3)18(27)25-17(9-14-5-7-15(21)8-6-14)19(28)23-10-16-11-24-20(22)29-16/h5-8,11-13,17H,9-10H2,1-4H3,(H2,22,24)(H,23,28)(H,25,27)/t13?,17-/m0/s1
InChIKeyRLHRUIGCDLOBPL-RUINGEJQSA-N
MW438.00 g/mol
LogP2.45
Rot. Bonds9

About (2S)-N-[(2-amino-1,3-thiazol-5-yl)methyl]-3-(4-chlorophenyl)-2-[2-[methyl(propan-2-yl)amino]propanoylamino]propanamide

(2S)-N-[(2-amino-1,3-thiazol-5-yl)methyl]-3-(4-chlorophenyl)-2-[2-[methyl(propan-2-yl)amino]propanoylamino]propanamide (PubChem CID 87309804) has the molecular formula C20H28ClN5O2S and a molecular weight of 438.00 g/mol. Its IUPAC name is (2S)-N-[(2-amino-1,3-thiazol-5-yl)methyl]-3-(4-chlorophenyl)-2-[2-[methyl(propan-2-yl)amino]propanoylamino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(2-amino-1,3-thiazol-5-yl)methyl]-3-(4-chlorophenyl)-2-[2-[methyl(propan-2-yl)amino]propanoylamino]propanamide
PubChem CID87309804
Molecular FormulaC20H28ClN5O2S
Molecular Weight438.00 g/mol
Exact Mass437.17
IUPAC Name(2S)-N-[(2-amino-1,3-thiazol-5-yl)methyl]-3-(4-chlorophenyl)-2-[2-[methyl(propan-2-yl)amino]propanoylamino]propanamide
SMILESCC(C)N(C)C(C)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)NCc1cnc(N)s1
InChIInChI=1S/C20H28ClN5O2S/c1-12(2)26(4)13(3)18(27)25-17(9-14-5-7-15(21)8-6-14)19(28)23-10-16-11-24-20(22)29-16/h5-8,11-13,17H,9-10H2,1-4H3,(H2,22,24)(H,23,28)(H,25,27)/t13?,17-/m0/s1
InChIKeyRLHRUIGCDLOBPL-RUINGEJQSA-N
XLogP2.45
TPSA100.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.00
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2-amino-1,3-thiazol-5-yl)methyl]-3-(4-chlorophenyl)-2-[2-[methyl(propan-2-yl)amino]propanoylamino]propanamide?
The IUPAC name of (2S)-N-[(2-amino-1,3-thiazol-5-yl)methyl]-3-(4-chlorophenyl)-2-[2-[methyl(propan-2-yl)amino]propanoylamino]propanamide (CID 87309804) is (2S)-N-[(2-amino-1,3-thiazol-5-yl)methyl]-3-(4-chlorophenyl)-2-[2-[methyl(propan-2-yl)amino]propanoylamino]propanamide.
What is the SMILES notation for (2S)-N-[(2-amino-1,3-thiazol-5-yl)methyl]-3-(4-chlorophenyl)-2-[2-[methyl(propan-2-yl)amino]propanoylamino]propanamide?
The canonical SMILES for (2S)-N-[(2-amino-1,3-thiazol-5-yl)methyl]-3-(4-chlorophenyl)-2-[2-[methyl(propan-2-yl)amino]propanoylamino]propanamide is CC(C)N(C)C(C)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)NCc1cnc(N)s1.
What is the InChIKey of (2S)-N-[(2-amino-1,3-thiazol-5-yl)methyl]-3-(4-chlorophenyl)-2-[2-[methyl(propan-2-yl)amino]propanoylamino]propanamide?
The InChIKey is RLHRUIGCDLOBPL-RUINGEJQSA-N. The full InChI is InChI=1S/C20H28ClN5O2S/c1-12(2)26(4)13(3)18(27)25-17(9-14-5-7-15(21)8-6-14)19(28)23-10-16-11-24-20(22)29-16/h5-8,11-13,17H,9-10H2,1-4H3,(H2,22,24)(H,23,28)(H,25,27)/t13?,17-/m0/s1.
What are the key properties of (2S)-N-[(2-amino-1,3-thiazol-5-yl)methyl]-3-(4-chlorophenyl)-2-[2-[methyl(propan-2-yl)amino]propanoylamino]propanamide?
(2S)-N-[(2-amino-1,3-thiazol-5-yl)methyl]-3-(4-chlorophenyl)-2-[2-[methyl(propan-2-yl)amino]propanoylamino]propanamide has a molecular weight of 438.00 g/mol, XLogP of 2.45, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2-amino-1,3-thiazol-5-yl)methyl]-3-(4-chlorophenyl)-2-[2-[methyl(propan-2-yl)amino]propanoylamino]propanamide is sourced from PubChem (CID 87309804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).