3-chloro-4-[(2S)-3-[[(3S)-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]benzamide

C23H30ClN5O2 — CID 165405105

IUPAC3-chloro-4-[(2S)-3-[[(3S)-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]benzamide
SMILESCc1ncc([C@@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)cc2Cl)N(C)C)C2CC2)cn1
InChIInChI=1S/C23H30ClN5O2/c1-14-26-11-18(12-27-14)20(15-4-5-15)10-22(30)28-13-19(29(2)3)8-16-6-7-17(23(25)31)9-21(16)24/h6-7,9,11-12,15,19-20H,4-5,8,10,13H2,1-3H3,(H2,25,31)(H,28,30)/t19-,20-/m0/s1
InChIKeySQYXFJYTCBFYRF-PMACEKPBSA-N
MW443.98 g/mol
LogP2.71
Rot. Bonds10

About 3-chloro-4-[(2S)-3-[[(3S)-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]benzamide

3-chloro-4-[(2S)-3-[[(3S)-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]benzamide (PubChem CID 165405105) has the molecular formula C23H30ClN5O2 and a molecular weight of 443.98 g/mol. Its IUPAC name is 3-chloro-4-[(2S)-3-[[(3S)-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]benzamide.

Molecular Properties

Compound Name3-chloro-4-[(2S)-3-[[(3S)-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]benzamide
PubChem CID165405105
Molecular FormulaC23H30ClN5O2
Molecular Weight443.98 g/mol
Exact Mass443.21
IUPAC Name3-chloro-4-[(2S)-3-[[(3S)-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]benzamide
SMILESCc1ncc([C@@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)cc2Cl)N(C)C)C2CC2)cn1
InChIInChI=1S/C23H30ClN5O2/c1-14-26-11-18(12-27-14)20(15-4-5-15)10-22(30)28-13-19(29(2)3)8-16-6-7-17(23(25)31)9-21(16)24/h6-7,9,11-12,15,19-20H,4-5,8,10,13H2,1-3H3,(H2,25,31)(H,28,30)/t19-,20-/m0/s1
InChIKeySQYXFJYTCBFYRF-PMACEKPBSA-N
XLogP2.71
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.98
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

CID 11741361
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CID 5327870
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CID 60194087
CID 60194087
CID 5327871
CID 5327871
CID 5327872
CID 5327872
CID 23625534
CID 23625534
CID 15950719
CID 15950719
CID 15950992
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CID 23027411
CID 23027411
CID 45485063
CID 45485063

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2S)-3-[[(3S)-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]benzamide?
The IUPAC name of 3-chloro-4-[(2S)-3-[[(3S)-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]benzamide (CID 165405105) is 3-chloro-4-[(2S)-3-[[(3S)-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]benzamide.
What is the SMILES notation for 3-chloro-4-[(2S)-3-[[(3S)-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]benzamide?
The canonical SMILES for 3-chloro-4-[(2S)-3-[[(3S)-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]benzamide is Cc1ncc([C@@H](CC(=O)NC[C@H](Cc2ccc(C(N)=O)cc2Cl)N(C)C)C2CC2)cn1.
What is the InChIKey of 3-chloro-4-[(2S)-3-[[(3S)-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]benzamide?
The InChIKey is SQYXFJYTCBFYRF-PMACEKPBSA-N. The full InChI is InChI=1S/C23H30ClN5O2/c1-14-26-11-18(12-27-14)20(15-4-5-15)10-22(30)28-13-19(29(2)3)8-16-6-7-17(23(25)31)9-21(16)24/h6-7,9,11-12,15,19-20H,4-5,8,10,13H2,1-3H3,(H2,25,31)(H,28,30)/t19-,20-/m0/s1.
What are the key properties of 3-chloro-4-[(2S)-3-[[(3S)-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]benzamide?
3-chloro-4-[(2S)-3-[[(3S)-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]benzamide has a molecular weight of 443.98 g/mol, XLogP of 2.71, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2S)-3-[[(3S)-3-cyclopropyl-3-(2-methylpyrimidin-5-yl)propanoyl]amino]-2-(dimethylamino)propyl]benzamide is sourced from PubChem (CID 165405105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).