2-[(3R)-1-[(2S)-2-[(1-tert-butyl-5-methylpyrazole-4-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]pyrrolidin-3-yl]acetic acid

C41H52N6O5 — CID 134203119

About 2-[(3R)-1-[(2S)-2-[(1-tert-butyl-5-methylpyrazole-4-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]pyrrolidin-3-yl]acetic acid

2-[(3R)-1-[(2S)-2-[(1-tert-butyl-5-methylpyrazole-4-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]pyrrolidin-3-yl]acetic acid (PubChem CID 134203119) has the molecular formula C41H52N6O5 and a molecular weight of 708.90 g/mol. Its IUPAC name is 2-[(3R)-1-[(2S)-2-[(1-tert-butyl-5-methylpyrazole-4-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]pyrrolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R)-1-[(2S)-2-[(1-tert-butyl-5-methylpyrazole-4-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]pyrrolidin-3-yl]acetic acid
• PubChem CID: 134203119
• Molecular Formula: C41H52N6O5
• Molecular Weight: 708.90 g/mol
• Exact Mass: 708.40
• IUPAC Name: 2-[(3R)-1-[(2S)-2-[(1-tert-butyl-5-methylpyrazole-4-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]pyrrolidin-3-yl]acetic acid
• SMILES: CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4cnn(C(C)(C)C)c4C)C(=O)N4CC[C@H](CC(=O)O)C4)cc3)nc2)cc1
• InChI: InChI=1S/C41H52N6O5/c1-6-7-8-9-10-21-52-34-17-15-31(16-18-34)33-24-42-38(43-25-33)32-13-11-29(12-14-32)22-36(40(51)46-20-19-30(27-46)23-37(48)49)45-39(50)35-26-44-47(28(35)2)41(3,4)5/h11-18,24-26,30,36H,6-10,19-23,27H2,1-5H3,(H,45,50)(H,48,49)/t30-,36+/m1/s1
• InChIKey: JMFSYZWCQUGZLT-GERKYKROSA-N
• XLogP: 7.08
• TPSA: 139.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.90
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[(2S)-2-[(1-tert-butyl-5-methylpyrazole-4-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]pyrrolidin-3-yl]acetic acid?

The IUPAC name of 2-[(3R)-1-[(2S)-2-[(1-tert-butyl-5-methylpyrazole-4-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]pyrrolidin-3-yl]acetic acid (CID 134203119) is 2-[(3R)-1-[(2S)-2-[(1-tert-butyl-5-methylpyrazole-4-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]pyrrolidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(3R)-1-[(2S)-2-[(1-tert-butyl-5-methylpyrazole-4-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]pyrrolidin-3-yl]acetic acid?

The canonical SMILES for 2-[(3R)-1-[(2S)-2-[(1-tert-butyl-5-methylpyrazole-4-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]pyrrolidin-3-yl]acetic acid is CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4cnn(C(C)(C)C)c4C)C(=O)N4CC[C@H](CC(=O)O)C4)cc3)nc2)cc1.

What is the InChIKey of 2-[(3R)-1-[(2S)-2-[(1-tert-butyl-5-methylpyrazole-4-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]pyrrolidin-3-yl]acetic acid?

The InChIKey is JMFSYZWCQUGZLT-GERKYKROSA-N. The full InChI is InChI=1S/C41H52N6O5/c1-6-7-8-9-10-21-52-34-17-15-31(16-18-34)33-24-42-38(43-25-33)32-13-11-29(12-14-32)22-36(40(51)46-20-19-30(27-46)23-37(48)49)45-39(50)35-26-44-47(28(35)2)41(3,4)5/h11-18,24-26,30,36H,6-10,19-23,27H2,1-5H3,(H,45,50)(H,48,49)/t30-,36+/m1/s1.

What are the key properties of 2-[(3R)-1-[(2S)-2-[(1-tert-butyl-5-methylpyrazole-4-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]pyrrolidin-3-yl]acetic acid?

2-[(3R)-1-[(2S)-2-[(1-tert-butyl-5-methylpyrazole-4-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]pyrrolidin-3-yl]acetic acid has a molecular weight of 708.90 g/mol, XLogP of 7.08, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-1-[(2S)-2-[(1-tert-butyl-5-methylpyrazole-4-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 134203119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).