(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(R)-cyclohexyl(cyclopropyl)methyl]-2-N-ethyl-4-oxo-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide

C27H35N7O3 — CID 135168930

About (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(R)-cyclohexyl(cyclopropyl)methyl]-2-N-ethyl-4-oxo-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(R)-cyclohexyl(cyclopropyl)methyl]-2-N-ethyl-4-oxo-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide (PubChem CID 135168930) has the molecular formula C27H35N7O3 and a molecular weight of 505.62 g/mol. Its IUPAC name is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(R)-cyclohexyl(cyclopropyl)methyl]-2-N-ethyl-4-oxo-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide.

Molecular Properties

• Compound Name: (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(R)-cyclohexyl(cyclopropyl)methyl]-2-N-ethyl-4-oxo-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide
• PubChem CID: 135168930
• Molecular Formula: C27H35N7O3
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.28
• IUPAC Name: (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(R)-cyclohexyl(cyclopropyl)methyl]-2-N-ethyl-4-oxo-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide
• SMILES: CCN(C(=O)[C@@H]1[C@@H](Cc2ccnc(N)c2)C(=O)N1C(=O)N[C@@H](C1CCCCC1)C1CC1)c1ncccn1
• InChI: InChI=1S/C27H35N7O3/c1-2-33(26-30-12-6-13-31-26)25(36)23-20(15-17-11-14-29-21(28)16-17)24(35)34(23)27(37)32-22(19-9-10-19)18-7-4-3-5-8-18/h6,11-14,16,18-20,22-23H,2-5,7-10,15H2,1H3,(H2,28,29)(H,32,37)/t20-,22+,23+/m1/s1
• InChIKey: CVZFAKFBTGNLGW-PUHATCMVSA-N
• XLogP: 2.94
• TPSA: 134.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(R)-cyclohexyl(cyclopropyl)methyl]-2-N-ethyl-4-oxo-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide?

The IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(R)-cyclohexyl(cyclopropyl)methyl]-2-N-ethyl-4-oxo-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide (CID 135168930) is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(R)-cyclohexyl(cyclopropyl)methyl]-2-N-ethyl-4-oxo-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide.

What is the SMILES notation for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(R)-cyclohexyl(cyclopropyl)methyl]-2-N-ethyl-4-oxo-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide?

The canonical SMILES for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(R)-cyclohexyl(cyclopropyl)methyl]-2-N-ethyl-4-oxo-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide is CCN(C(=O)[C@@H]1[C@@H](Cc2ccnc(N)c2)C(=O)N1C(=O)N[C@@H](C1CCCCC1)C1CC1)c1ncccn1.

What is the InChIKey of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(R)-cyclohexyl(cyclopropyl)methyl]-2-N-ethyl-4-oxo-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide?

The InChIKey is CVZFAKFBTGNLGW-PUHATCMVSA-N. The full InChI is InChI=1S/C27H35N7O3/c1-2-33(26-30-12-6-13-31-26)25(36)23-20(15-17-11-14-29-21(28)16-17)24(35)34(23)27(37)32-22(19-9-10-19)18-7-4-3-5-8-18/h6,11-14,16,18-20,22-23H,2-5,7-10,15H2,1H3,(H2,28,29)(H,32,37)/t20-,22+,23+/m1/s1.

What are the key properties of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(R)-cyclohexyl(cyclopropyl)methyl]-2-N-ethyl-4-oxo-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide?

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(R)-cyclohexyl(cyclopropyl)methyl]-2-N-ethyl-4-oxo-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide has a molecular weight of 505.62 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 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-N-[(R)-cyclohexyl(cyclopropyl)methyl]-2-N-ethyl-4-oxo-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide is sourced from PubChem (CID 135168930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).