(2S)-2-[[4-cyclopropyl-6-[[2-methyl-3-[2-methyl-3-(methylamino)phenyl]phenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid

C28H32N4O4 — CID 155393447

About (2S)-2-[[4-cyclopropyl-6-[[2-methyl-3-[2-methyl-3-(methylamino)phenyl]phenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid

(2S)-2-[[4-cyclopropyl-6-[[2-methyl-3-[2-methyl-3-(methylamino)phenyl]phenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid (PubChem CID 155393447) has the molecular formula C28H32N4O4 and a molecular weight of 488.59 g/mol. Its IUPAC name is (2S)-2-[[4-cyclopropyl-6-[[2-methyl-3-[2-methyl-3-(methylamino)phenyl]phenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-cyclopropyl-6-[[2-methyl-3-[2-methyl-3-(methylamino)phenyl]phenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid
• PubChem CID: 155393447
• Molecular Formula: C28H32N4O4
• Molecular Weight: 488.59 g/mol
• Exact Mass: 488.24
• IUPAC Name: (2S)-2-[[4-cyclopropyl-6-[[2-methyl-3-[2-methyl-3-(methylamino)phenyl]phenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid
• SMILES: CNc1cccc(-c2cccc(NC(=O)c3cc(C4CC4)c(CN[C@@H](CO)C(=O)O)cn3)c2C)c1C
• InChI: InChI=1S/C28H32N4O4/c1-16-20(6-4-8-23(16)29-3)21-7-5-9-24(17(21)2)32-27(34)25-12-22(18-10-11-18)19(13-30-25)14-31-26(15-33)28(35)36/h4-9,12-13,18,26,29,31,33H,10-11,14-15H2,1-3H3,(H,32,34)(H,35,36)/t26-/m0/s1
• InChIKey: UGKLMWUDQUWOFY-SANMLTNESA-N
• XLogP: 4.07
• TPSA: 123.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.59
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-cyclopropyl-6-[[2-methyl-3-[2-methyl-3-(methylamino)phenyl]phenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid?

The IUPAC name of (2S)-2-[[4-cyclopropyl-6-[[2-methyl-3-[2-methyl-3-(methylamino)phenyl]phenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid (CID 155393447) is (2S)-2-[[4-cyclopropyl-6-[[2-methyl-3-[2-methyl-3-(methylamino)phenyl]phenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid.

What is the SMILES notation for (2S)-2-[[4-cyclopropyl-6-[[2-methyl-3-[2-methyl-3-(methylamino)phenyl]phenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid?

The canonical SMILES for (2S)-2-[[4-cyclopropyl-6-[[2-methyl-3-[2-methyl-3-(methylamino)phenyl]phenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid is CNc1cccc(-c2cccc(NC(=O)c3cc(C4CC4)c(CN[C@@H](CO)C(=O)O)cn3)c2C)c1C.

What is the InChIKey of (2S)-2-[[4-cyclopropyl-6-[[2-methyl-3-[2-methyl-3-(methylamino)phenyl]phenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid?

The InChIKey is UGKLMWUDQUWOFY-SANMLTNESA-N. The full InChI is InChI=1S/C28H32N4O4/c1-16-20(6-4-8-23(16)29-3)21-7-5-9-24(17(21)2)32-27(34)25-12-22(18-10-11-18)19(13-30-25)14-31-26(15-33)28(35)36/h4-9,12-13,18,26,29,31,33H,10-11,14-15H2,1-3H3,(H,32,34)(H,35,36)/t26-/m0/s1.

What are the key properties of (2S)-2-[[4-cyclopropyl-6-[[2-methyl-3-[2-methyl-3-(methylamino)phenyl]phenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid?

(2S)-2-[[4-cyclopropyl-6-[[2-methyl-3-[2-methyl-3-(methylamino)phenyl]phenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid has a molecular weight of 488.59 g/mol, XLogP of 4.07, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-cyclopropyl-6-[[2-methyl-3-[2-methyl-3-(methylamino)phenyl]phenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 155393447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).