(2S,3R)-1-N-[(1R)-1-(3-chlorophenyl)propyl]-3-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-N-methyl-4-oxo-2-N-pyridin-4-ylazetidine-1,2-dicarboxamide

C28H31ClN6O3 — CID 139580584

About (2S,3R)-1-N-[(1R)-1-(3-chlorophenyl)propyl]-3-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-N-methyl-4-oxo-2-N-pyridin-4-ylazetidine-1,2-dicarboxamide

(2S,3R)-1-N-[(1R)-1-(3-chlorophenyl)propyl]-3-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-N-methyl-4-oxo-2-N-pyridin-4-ylazetidine-1,2-dicarboxamide (PubChem CID 139580584) has the molecular formula C28H31ClN6O3 and a molecular weight of 535.05 g/mol. Its IUPAC name is (2S,3R)-1-N-[(1R)-1-(3-chlorophenyl)propyl]-3-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-N-methyl-4-oxo-2-N-pyridin-4-ylazetidine-1,2-dicarboxamide.

Molecular Properties

• Compound Name: (2S,3R)-1-N-[(1R)-1-(3-chlorophenyl)propyl]-3-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-N-methyl-4-oxo-2-N-pyridin-4-ylazetidine-1,2-dicarboxamide
• PubChem CID: 139580584
• Molecular Formula: C28H31ClN6O3
• Molecular Weight: 535.05 g/mol
• Exact Mass: 534.21
• IUPAC Name: (2S,3R)-1-N-[(1R)-1-(3-chlorophenyl)propyl]-3-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-N-methyl-4-oxo-2-N-pyridin-4-ylazetidine-1,2-dicarboxamide
• SMILES: CC[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccnc(N(C)C)c2)[C@H]1C(=O)N(C)c1ccncc1)c1cccc(Cl)c1
• InChI: InChI=1S/C28H31ClN6O3/c1-5-23(19-7-6-8-20(29)17-19)32-28(38)35-25(27(37)34(4)21-10-12-30-13-11-21)22(26(35)36)15-18-9-14-31-24(16-18)33(2)3/h6-14,16-17,22-23,25H,5,15H2,1-4H3,(H,32,38)/t22-,23-,25+/m1/s1
• InChIKey: MJPOJAMKJMDAPI-OYRHQHFDSA-N
• XLogP: 4.09
• TPSA: 98.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.05
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-N-[(1R)-1-(3-chlorophenyl)propyl]-3-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-N-methyl-4-oxo-2-N-pyridin-4-ylazetidine-1,2-dicarboxamide?

The IUPAC name of (2S,3R)-1-N-[(1R)-1-(3-chlorophenyl)propyl]-3-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-N-methyl-4-oxo-2-N-pyridin-4-ylazetidine-1,2-dicarboxamide (CID 139580584) is (2S,3R)-1-N-[(1R)-1-(3-chlorophenyl)propyl]-3-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-N-methyl-4-oxo-2-N-pyridin-4-ylazetidine-1,2-dicarboxamide.

What is the SMILES notation for (2S,3R)-1-N-[(1R)-1-(3-chlorophenyl)propyl]-3-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-N-methyl-4-oxo-2-N-pyridin-4-ylazetidine-1,2-dicarboxamide?

The canonical SMILES for (2S,3R)-1-N-[(1R)-1-(3-chlorophenyl)propyl]-3-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-N-methyl-4-oxo-2-N-pyridin-4-ylazetidine-1,2-dicarboxamide is CC[C@@H](NC(=O)N1C(=O)[C@H](Cc2ccnc(N(C)C)c2)[C@H]1C(=O)N(C)c1ccncc1)c1cccc(Cl)c1.

What is the InChIKey of (2S,3R)-1-N-[(1R)-1-(3-chlorophenyl)propyl]-3-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-N-methyl-4-oxo-2-N-pyridin-4-ylazetidine-1,2-dicarboxamide?

The InChIKey is MJPOJAMKJMDAPI-OYRHQHFDSA-N. The full InChI is InChI=1S/C28H31ClN6O3/c1-5-23(19-7-6-8-20(29)17-19)32-28(38)35-25(27(37)34(4)21-10-12-30-13-11-21)22(26(35)36)15-18-9-14-31-24(16-18)33(2)3/h6-14,16-17,22-23,25H,5,15H2,1-4H3,(H,32,38)/t22-,23-,25+/m1/s1.

What are the key properties of (2S,3R)-1-N-[(1R)-1-(3-chlorophenyl)propyl]-3-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-N-methyl-4-oxo-2-N-pyridin-4-ylazetidine-1,2-dicarboxamide?

(2S,3R)-1-N-[(1R)-1-(3-chlorophenyl)propyl]-3-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-N-methyl-4-oxo-2-N-pyridin-4-ylazetidine-1,2-dicarboxamide has a molecular weight of 535.05 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-1-N-[(1R)-1-(3-chlorophenyl)propyl]-3-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-N-methyl-4-oxo-2-N-pyridin-4-ylazetidine-1,2-dicarboxamide is sourced from PubChem (CID 139580584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).