(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(3-chlorophenyl)pentanoyl]-N-methyl-N-(1-methylpyrazol-3-yl)-4-oxoazetidine-2-carboxamide

C26H29ClN6O3 — CID 158128052

About (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(3-chlorophenyl)pentanoyl]-N-methyl-N-(1-methylpyrazol-3-yl)-4-oxoazetidine-2-carboxamide

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(3-chlorophenyl)pentanoyl]-N-methyl-N-(1-methylpyrazol-3-yl)-4-oxoazetidine-2-carboxamide (PubChem CID 158128052) has the molecular formula C26H29ClN6O3 and a molecular weight of 509.01 g/mol. Its IUPAC name is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(3-chlorophenyl)pentanoyl]-N-methyl-N-(1-methylpyrazol-3-yl)-4-oxoazetidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(3-chlorophenyl)pentanoyl]-N-methyl-N-(1-methylpyrazol-3-yl)-4-oxoazetidine-2-carboxamide
• PubChem CID: 158128052
• Molecular Formula: C26H29ClN6O3
• Molecular Weight: 509.01 g/mol
• Exact Mass: 508.20
• IUPAC Name: (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(3-chlorophenyl)pentanoyl]-N-methyl-N-(1-methylpyrazol-3-yl)-4-oxoazetidine-2-carboxamide
• SMILES: CC[C@@H](CC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)N(C)c1ccn(C)n1)c1cccc(Cl)c1
• InChI: InChI=1S/C26H29ClN6O3/c1-4-17(18-6-5-7-19(27)14-18)15-23(34)33-24(26(36)32(3)22-9-11-31(2)30-22)20(25(33)35)12-16-8-10-29-21(28)13-16/h5-11,13-14,17,20,24H,4,12,15H2,1-3H3,(H2,28,29)/t17-,20+,24-/m0/s1
• InChIKey: FSKVEMGIADXPEK-IQOKHDRSSA-N
• XLogP: 3.19
• TPSA: 114.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.01
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(3-chlorophenyl)pentanoyl]-N-methyl-N-(1-methylpyrazol-3-yl)-4-oxoazetidine-2-carboxamide?

The IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(3-chlorophenyl)pentanoyl]-N-methyl-N-(1-methylpyrazol-3-yl)-4-oxoazetidine-2-carboxamide (CID 158128052) is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(3-chlorophenyl)pentanoyl]-N-methyl-N-(1-methylpyrazol-3-yl)-4-oxoazetidine-2-carboxamide.

What is the SMILES notation for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(3-chlorophenyl)pentanoyl]-N-methyl-N-(1-methylpyrazol-3-yl)-4-oxoazetidine-2-carboxamide?

The canonical SMILES for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(3-chlorophenyl)pentanoyl]-N-methyl-N-(1-methylpyrazol-3-yl)-4-oxoazetidine-2-carboxamide is CC[C@@H](CC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)N(C)c1ccn(C)n1)c1cccc(Cl)c1.

What is the InChIKey of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(3-chlorophenyl)pentanoyl]-N-methyl-N-(1-methylpyrazol-3-yl)-4-oxoazetidine-2-carboxamide?

The InChIKey is FSKVEMGIADXPEK-IQOKHDRSSA-N. The full InChI is InChI=1S/C26H29ClN6O3/c1-4-17(18-6-5-7-19(27)14-18)15-23(34)33-24(26(36)32(3)22-9-11-31(2)30-22)20(25(33)35)12-16-8-10-29-21(28)13-16/h5-11,13-14,17,20,24H,4,12,15H2,1-3H3,(H2,28,29)/t17-,20+,24-/m0/s1.

What are the key properties of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(3-chlorophenyl)pentanoyl]-N-methyl-N-(1-methylpyrazol-3-yl)-4-oxoazetidine-2-carboxamide?

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(3-chlorophenyl)pentanoyl]-N-methyl-N-(1-methylpyrazol-3-yl)-4-oxoazetidine-2-carboxamide has a molecular weight of 509.01 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-(3-chlorophenyl)pentanoyl]-N-methyl-N-(1-methylpyrazol-3-yl)-4-oxoazetidine-2-carboxamide is sourced from PubChem (CID 158128052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).