(2R)-N-[(2-amino-1,3-thiazol-5-yl)methyl]-2-(3-chlorophenyl)-3-[[(2S)-2-(dimethylamino)propanoyl]amino]propanamide

C18H24ClN5O2S — CID 87310042

IUPAC(2R)-N-[(2-amino-1,3-thiazol-5-yl)methyl]-2-(3-chlorophenyl)-3-[[(2S)-2-(dimethylamino)propanoyl]amino]propanamide
SMILESC[C@@H](C(=O)NCC(C(=O)NCc1cnc(N)s1)c1cccc(Cl)c1)N(C)C
InChIInChI=1S/C18H24ClN5O2S/c1-11(24(2)3)16(25)22-10-15(12-5-4-6-13(19)7-12)17(26)21-8-14-9-23-18(20)27-14/h4-7,9,11,15H,8,10H2,1-3H3,(H2,20,23)(H,21,26)(H,22,25)/t11-,15?/m0/s1
InChIKeyHJZAGZOAWUGURP-VPHXOMNUSA-N
MW409.94 g/mol
LogP1.85
Rot. Bonds8

About (2R)-N-[(2-amino-1,3-thiazol-5-yl)methyl]-2-(3-chlorophenyl)-3-[[(2S)-2-(dimethylamino)propanoyl]amino]propanamide

(2R)-N-[(2-amino-1,3-thiazol-5-yl)methyl]-2-(3-chlorophenyl)-3-[[(2S)-2-(dimethylamino)propanoyl]amino]propanamide (PubChem CID 87310042) has the molecular formula C18H24ClN5O2S and a molecular weight of 409.94 g/mol. Its IUPAC name is (2R)-N-[(2-amino-1,3-thiazol-5-yl)methyl]-2-(3-chlorophenyl)-3-[[(2S)-2-(dimethylamino)propanoyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-[(2-amino-1,3-thiazol-5-yl)methyl]-2-(3-chlorophenyl)-3-[[(2S)-2-(dimethylamino)propanoyl]amino]propanamide
PubChem CID87310042
Molecular FormulaC18H24ClN5O2S
Molecular Weight409.94 g/mol
Exact Mass409.13
IUPAC Name(2R)-N-[(2-amino-1,3-thiazol-5-yl)methyl]-2-(3-chlorophenyl)-3-[[(2S)-2-(dimethylamino)propanoyl]amino]propanamide
SMILESC[C@@H](C(=O)NCC(C(=O)NCc1cnc(N)s1)c1cccc(Cl)c1)N(C)C
InChIInChI=1S/C18H24ClN5O2S/c1-11(24(2)3)16(25)22-10-15(12-5-4-6-13(19)7-12)17(26)21-8-14-9-23-18(20)27-14/h4-7,9,11,15H,8,10H2,1-3H3,(H2,20,23)(H,21,26)(H,22,25)/t11-,15?/m0/s1
InChIKeyHJZAGZOAWUGURP-VPHXOMNUSA-N
XLogP1.85
TPSA100.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.94
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2-amino-1,3-thiazol-5-yl)methyl]-2-(3-chlorophenyl)-3-[[(2S)-2-(dimethylamino)propanoyl]amino]propanamide?
The IUPAC name of (2R)-N-[(2-amino-1,3-thiazol-5-yl)methyl]-2-(3-chlorophenyl)-3-[[(2S)-2-(dimethylamino)propanoyl]amino]propanamide (CID 87310042) is (2R)-N-[(2-amino-1,3-thiazol-5-yl)methyl]-2-(3-chlorophenyl)-3-[[(2S)-2-(dimethylamino)propanoyl]amino]propanamide.
What is the SMILES notation for (2R)-N-[(2-amino-1,3-thiazol-5-yl)methyl]-2-(3-chlorophenyl)-3-[[(2S)-2-(dimethylamino)propanoyl]amino]propanamide?
The canonical SMILES for (2R)-N-[(2-amino-1,3-thiazol-5-yl)methyl]-2-(3-chlorophenyl)-3-[[(2S)-2-(dimethylamino)propanoyl]amino]propanamide is C[C@@H](C(=O)NCC(C(=O)NCc1cnc(N)s1)c1cccc(Cl)c1)N(C)C.
What is the InChIKey of (2R)-N-[(2-amino-1,3-thiazol-5-yl)methyl]-2-(3-chlorophenyl)-3-[[(2S)-2-(dimethylamino)propanoyl]amino]propanamide?
The InChIKey is HJZAGZOAWUGURP-VPHXOMNUSA-N. The full InChI is InChI=1S/C18H24ClN5O2S/c1-11(24(2)3)16(25)22-10-15(12-5-4-6-13(19)7-12)17(26)21-8-14-9-23-18(20)27-14/h4-7,9,11,15H,8,10H2,1-3H3,(H2,20,23)(H,21,26)(H,22,25)/t11-,15?/m0/s1.
What are the key properties of (2R)-N-[(2-amino-1,3-thiazol-5-yl)methyl]-2-(3-chlorophenyl)-3-[[(2S)-2-(dimethylamino)propanoyl]amino]propanamide?
(2R)-N-[(2-amino-1,3-thiazol-5-yl)methyl]-2-(3-chlorophenyl)-3-[[(2S)-2-(dimethylamino)propanoyl]amino]propanamide has a molecular weight of 409.94 g/mol, XLogP of 1.85, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2-amino-1,3-thiazol-5-yl)methyl]-2-(3-chlorophenyl)-3-[[(2S)-2-(dimethylamino)propanoyl]amino]propanamide is sourced from PubChem (CID 87310042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).