(2R)-2-(aminomethyl)-N-cyclopropyl-3-[2-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-1,3-thiazol-5-yl]-N-[(2,3-dichlorophenyl)methyl]propanamide

C28H30Cl4N4O2S — CID 24746134

About (2R)-2-(aminomethyl)-N-cyclopropyl-3-[2-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-1,3-thiazol-5-yl]-N-[(2,3-dichlorophenyl)methyl]propanamide

(2R)-2-(aminomethyl)-N-cyclopropyl-3-[2-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-1,3-thiazol-5-yl]-N-[(2,3-dichlorophenyl)methyl]propanamide (PubChem CID 24746134) has the molecular formula C28H30Cl4N4O2S and a molecular weight of 628.45 g/mol. Its IUPAC name is (2R)-2-(aminomethyl)-N-cyclopropyl-3-[2-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-1,3-thiazol-5-yl]-N-[(2,3-dichlorophenyl)methyl]propanamide.

Molecular Properties

• Compound Name: (2R)-2-(aminomethyl)-N-cyclopropyl-3-[2-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-1,3-thiazol-5-yl]-N-[(2,3-dichlorophenyl)methyl]propanamide
• PubChem CID: 24746134
• Molecular Formula: C28H30Cl4N4O2S
• Molecular Weight: 628.45 g/mol
• Exact Mass: 626.08
• IUPAC Name: (2R)-2-(aminomethyl)-N-cyclopropyl-3-[2-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-1,3-thiazol-5-yl]-N-[(2,3-dichlorophenyl)methyl]propanamide
• SMILES: Cc1cc(Cl)c(O[C@@H]2CCN(c3ncc(C[C@H](CN)C(=O)N(Cc4cccc(Cl)c4Cl)C4CC4)s3)C2)c(Cl)c1
• InChI: InChI=1S/C28H30Cl4N4O2S/c1-16-9-23(30)26(24(31)10-16)38-20-7-8-35(15-20)28-34-13-21(39-28)11-18(12-33)27(37)36(19-5-6-19)14-17-3-2-4-22(29)25(17)32/h2-4,9-10,13,18-20H,5-8,11-12,14-15,33H2,1H3/t18-,20-/m1/s1
• InChIKey: QSGTVGSATWEVHX-UYAOXDASSA-N
• XLogP: 7.03
• TPSA: 71.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.45
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(aminomethyl)-N-cyclopropyl-3-[2-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-1,3-thiazol-5-yl]-N-[(2,3-dichlorophenyl)methyl]propanamide?

The IUPAC name of (2R)-2-(aminomethyl)-N-cyclopropyl-3-[2-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-1,3-thiazol-5-yl]-N-[(2,3-dichlorophenyl)methyl]propanamide (CID 24746134) is (2R)-2-(aminomethyl)-N-cyclopropyl-3-[2-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-1,3-thiazol-5-yl]-N-[(2,3-dichlorophenyl)methyl]propanamide.

What is the SMILES notation for (2R)-2-(aminomethyl)-N-cyclopropyl-3-[2-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-1,3-thiazol-5-yl]-N-[(2,3-dichlorophenyl)methyl]propanamide?

The canonical SMILES for (2R)-2-(aminomethyl)-N-cyclopropyl-3-[2-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-1,3-thiazol-5-yl]-N-[(2,3-dichlorophenyl)methyl]propanamide is Cc1cc(Cl)c(O[C@@H]2CCN(c3ncc(C[C@H](CN)C(=O)N(Cc4cccc(Cl)c4Cl)C4CC4)s3)C2)c(Cl)c1.

What is the InChIKey of (2R)-2-(aminomethyl)-N-cyclopropyl-3-[2-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-1,3-thiazol-5-yl]-N-[(2,3-dichlorophenyl)methyl]propanamide?

The InChIKey is QSGTVGSATWEVHX-UYAOXDASSA-N. The full InChI is InChI=1S/C28H30Cl4N4O2S/c1-16-9-23(30)26(24(31)10-16)38-20-7-8-35(15-20)28-34-13-21(39-28)11-18(12-33)27(37)36(19-5-6-19)14-17-3-2-4-22(29)25(17)32/h2-4,9-10,13,18-20H,5-8,11-12,14-15,33H2,1H3/t18-,20-/m1/s1.

What are the key properties of (2R)-2-(aminomethyl)-N-cyclopropyl-3-[2-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-1,3-thiazol-5-yl]-N-[(2,3-dichlorophenyl)methyl]propanamide?

(2R)-2-(aminomethyl)-N-cyclopropyl-3-[2-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-1,3-thiazol-5-yl]-N-[(2,3-dichlorophenyl)methyl]propanamide has a molecular weight of 628.45 g/mol, XLogP of 7.03, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(aminomethyl)-N-cyclopropyl-3-[2-[(3R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl]-1,3-thiazol-5-yl]-N-[(2,3-dichlorophenyl)methyl]propanamide is sourced from PubChem (CID 24746134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).