N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1,1-dihydroxypropan-2-yl]-3-pyrrolidin-1-ylbenzamide

C37H44N4O4 — CID 155084975

About N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1,1-dihydroxypropan-2-yl]-3-pyrrolidin-1-ylbenzamide

N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1,1-dihydroxypropan-2-yl]-3-pyrrolidin-1-ylbenzamide (PubChem CID 155084975) has the molecular formula C37H44N4O4 and a molecular weight of 608.78 g/mol. Its IUPAC name is N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1,1-dihydroxypropan-2-yl]-3-pyrrolidin-1-ylbenzamide.

Molecular Properties

• Compound Name: N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1,1-dihydroxypropan-2-yl]-3-pyrrolidin-1-ylbenzamide
• PubChem CID: 155084975
• Molecular Formula: C37H44N4O4
• Molecular Weight: 608.78 g/mol
• Exact Mass: 608.34
• IUPAC Name: N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1,1-dihydroxypropan-2-yl]-3-pyrrolidin-1-ylbenzamide
• SMILES: CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4cccc(N5CCCC5)c4)C(O)O)cc3)nc2)cc1
• InChI: InChI=1S/C37H44N4O4/c1-2-3-4-5-8-22-45-33-18-16-28(17-19-33)31-25-38-35(39-26-31)29-14-12-27(13-15-29)23-34(37(43)44)40-36(42)30-10-9-11-32(24-30)41-20-6-7-21-41/h9-19,24-26,34,37,43-44H,2-8,20-23H2,1H3,(H,40,42)/t34-/m0/s1
• InChIKey: GBSBLAZVOYKJIM-UMSFTDKQSA-N
• XLogP: 6.41
• TPSA: 107.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.78
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1,1-dihydroxypropan-2-yl]-3-pyrrolidin-1-ylbenzamide?

The IUPAC name of N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1,1-dihydroxypropan-2-yl]-3-pyrrolidin-1-ylbenzamide (CID 155084975) is N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1,1-dihydroxypropan-2-yl]-3-pyrrolidin-1-ylbenzamide.

What is the SMILES notation for N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1,1-dihydroxypropan-2-yl]-3-pyrrolidin-1-ylbenzamide?

The canonical SMILES for N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1,1-dihydroxypropan-2-yl]-3-pyrrolidin-1-ylbenzamide is CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4cccc(N5CCCC5)c4)C(O)O)cc3)nc2)cc1.

What is the InChIKey of N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1,1-dihydroxypropan-2-yl]-3-pyrrolidin-1-ylbenzamide?

The InChIKey is GBSBLAZVOYKJIM-UMSFTDKQSA-N. The full InChI is InChI=1S/C37H44N4O4/c1-2-3-4-5-8-22-45-33-18-16-28(17-19-33)31-25-38-35(39-26-31)29-14-12-27(13-15-29)23-34(37(43)44)40-36(42)30-10-9-11-32(24-30)41-20-6-7-21-41/h9-19,24-26,34,37,43-44H,2-8,20-23H2,1H3,(H,40,42)/t34-/m0/s1.

What are the key properties of N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1,1-dihydroxypropan-2-yl]-3-pyrrolidin-1-ylbenzamide?

N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1,1-dihydroxypropan-2-yl]-3-pyrrolidin-1-ylbenzamide has a molecular weight of 608.78 g/mol, XLogP of 6.41, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-1,1-dihydroxypropan-2-yl]-3-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 155084975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).