(2S)-4-[cyclopropyl(ethyl)carbamoyl]-1-[[(4S)-4-(3,4-difluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperazine-2-carboxylic acid

C28H32F2N6O5S — CID 137382803

About (2S)-4-[cyclopropyl(ethyl)carbamoyl]-1-[[(4S)-4-(3,4-difluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperazine-2-carboxylic acid

(2S)-4-[cyclopropyl(ethyl)carbamoyl]-1-[[(4S)-4-(3,4-difluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperazine-2-carboxylic acid (PubChem CID 137382803) has the molecular formula C28H32F2N6O5S and a molecular weight of 602.66 g/mol. Its IUPAC name is (2S)-4-[cyclopropyl(ethyl)carbamoyl]-1-[[(4S)-4-(3,4-difluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperazine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-4-[cyclopropyl(ethyl)carbamoyl]-1-[[(4S)-4-(3,4-difluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperazine-2-carboxylic acid
• PubChem CID: 137382803
• Molecular Formula: C28H32F2N6O5S
• Molecular Weight: 602.66 g/mol
• Exact Mass: 602.21
• IUPAC Name: (2S)-4-[cyclopropyl(ethyl)carbamoyl]-1-[[(4S)-4-(3,4-difluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperazine-2-carboxylic acid
• SMILES: CCN(C(=O)N1CCN(CC2=C(C(=O)OC)[C@H](c3ccc(F)c(F)c3C)N=C(c3nccs3)N2)[C@H](C(=O)O)C1)C1CC1
• InChI: InChI=1S/C28H32F2N6O5S/c1-4-36(16-5-6-16)28(40)35-11-10-34(20(14-35)26(37)38)13-19-21(27(39)41-3)23(17-7-8-18(29)22(30)15(17)2)33-24(32-19)25-31-9-12-42-25/h7-9,12,16,20,23H,4-6,10-11,13-14H2,1-3H3,(H,32,33)(H,37,38)/t20-,23-/m0/s1
• InChIKey: OIZGKSZYORHGOQ-REWPJTCUSA-N
• XLogP: 2.92
• TPSA: 127.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.66
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[cyclopropyl(ethyl)carbamoyl]-1-[[(4S)-4-(3,4-difluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperazine-2-carboxylic acid?

The IUPAC name of (2S)-4-[cyclopropyl(ethyl)carbamoyl]-1-[[(4S)-4-(3,4-difluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperazine-2-carboxylic acid (CID 137382803) is (2S)-4-[cyclopropyl(ethyl)carbamoyl]-1-[[(4S)-4-(3,4-difluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperazine-2-carboxylic acid.

What is the SMILES notation for (2S)-4-[cyclopropyl(ethyl)carbamoyl]-1-[[(4S)-4-(3,4-difluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperazine-2-carboxylic acid?

The canonical SMILES for (2S)-4-[cyclopropyl(ethyl)carbamoyl]-1-[[(4S)-4-(3,4-difluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperazine-2-carboxylic acid is CCN(C(=O)N1CCN(CC2=C(C(=O)OC)[C@H](c3ccc(F)c(F)c3C)N=C(c3nccs3)N2)[C@H](C(=O)O)C1)C1CC1.

What is the InChIKey of (2S)-4-[cyclopropyl(ethyl)carbamoyl]-1-[[(4S)-4-(3,4-difluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperazine-2-carboxylic acid?

The InChIKey is OIZGKSZYORHGOQ-REWPJTCUSA-N. The full InChI is InChI=1S/C28H32F2N6O5S/c1-4-36(16-5-6-16)28(40)35-11-10-34(20(14-35)26(37)38)13-19-21(27(39)41-3)23(17-7-8-18(29)22(30)15(17)2)33-24(32-19)25-31-9-12-42-25/h7-9,12,16,20,23H,4-6,10-11,13-14H2,1-3H3,(H,32,33)(H,37,38)/t20-,23-/m0/s1.

What are the key properties of (2S)-4-[cyclopropyl(ethyl)carbamoyl]-1-[[(4S)-4-(3,4-difluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperazine-2-carboxylic acid?

(2S)-4-[cyclopropyl(ethyl)carbamoyl]-1-[[(4S)-4-(3,4-difluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperazine-2-carboxylic acid has a molecular weight of 602.66 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[cyclopropyl(ethyl)carbamoyl]-1-[[(4S)-4-(3,4-difluoro-2-methylphenyl)-5-methoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 137382803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).