(2R)-2-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-(methylaminomethyl)pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid

C38H42N6O5 — CID 166042060

About (2R)-2-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-(methylaminomethyl)pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid

(2R)-2-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-(methylaminomethyl)pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid (PubChem CID 166042060) has the molecular formula C38H42N6O5 and a molecular weight of 662.79 g/mol. Its IUPAC name is (2R)-2-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-(methylaminomethyl)pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-(methylaminomethyl)pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid
• PubChem CID: 166042060
• Molecular Formula: C38H42N6O5
• Molecular Weight: 662.79 g/mol
• Exact Mass: 662.32
• IUPAC Name: (2R)-2-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-(methylaminomethyl)pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid
• SMILES: CNCc1cnc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4cc(C5CC5)c(CN[C@H](CO)C(=O)O)cn4)c3C)c2C)cc1C1CC1
• InChI: InChI=1S/C38H42N6O5/c1-21-27(6-4-8-31(21)43-36(46)33-14-29(23-10-11-23)25(16-39-3)17-40-33)28-7-5-9-32(22(28)2)44-37(47)34-15-30(24-12-13-24)26(18-41-34)19-42-35(20-45)38(48)49/h4-9,14-15,17-18,23-24,35,39,42,45H,10-13,16,19-20H2,1-3H3,(H,43,46)(H,44,47)(H,48,49)/t35-/m1/s1
• InChIKey: WWMHJXDMIVTACJ-PGUFJCEWSA-N
• XLogP: 5.27
• TPSA: 165.57 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	662.79
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-(methylaminomethyl)pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid?

The IUPAC name of (2R)-2-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-(methylaminomethyl)pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid (CID 166042060) is (2R)-2-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-(methylaminomethyl)pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid.

What is the SMILES notation for (2R)-2-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-(methylaminomethyl)pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid?

The canonical SMILES for (2R)-2-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-(methylaminomethyl)pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid is CNCc1cnc(C(=O)Nc2cccc(-c3cccc(NC(=O)c4cc(C5CC5)c(CN[C@H](CO)C(=O)O)cn4)c3C)c2C)cc1C1CC1.

What is the InChIKey of (2R)-2-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-(methylaminomethyl)pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid?

The InChIKey is WWMHJXDMIVTACJ-PGUFJCEWSA-N. The full InChI is InChI=1S/C38H42N6O5/c1-21-27(6-4-8-31(21)43-36(46)33-14-29(23-10-11-23)25(16-39-3)17-40-33)28-7-5-9-32(22(28)2)44-37(47)34-15-30(24-12-13-24)26(18-41-34)19-42-35(20-45)38(48)49/h4-9,14-15,17-18,23-24,35,39,42,45H,10-13,16,19-20H2,1-3H3,(H,43,46)(H,44,47)(H,48,49)/t35-/m1/s1.

What are the key properties of (2R)-2-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-(methylaminomethyl)pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid?

(2R)-2-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-(methylaminomethyl)pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 662.79 g/mol, XLogP of 5.27, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-(methylaminomethyl)pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 166042060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).