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

C27H28Cl4N4O2S — CID 69083020

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

(2S)-2-(aminomethyl)-N-cyclopropyl-3-[2-[(3R)-3-(2,6-dichlorophenoxy)pyrrolidin-1-yl]-1,3-thiazol-5-yl]-N-[(2,3-dichlorophenyl)methyl]propanamide (PubChem CID 69083020) has the molecular formula C27H28Cl4N4O2S and a molecular weight of 614.43 g/mol. Its IUPAC name is (2S)-2-(aminomethyl)-N-cyclopropyl-3-[2-[(3R)-3-(2,6-dichlorophenoxy)pyrrolidin-1-yl]-1,3-thiazol-5-yl]-N-[(2,3-dichlorophenyl)methyl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-(aminomethyl)-N-cyclopropyl-3-[2-[(3R)-3-(2,6-dichlorophenoxy)pyrrolidin-1-yl]-1,3-thiazol-5-yl]-N-[(2,3-dichlorophenyl)methyl]propanamide
• PubChem CID: 69083020
• Molecular Formula: C27H28Cl4N4O2S
• Molecular Weight: 614.43 g/mol
• Exact Mass: 612.07
• IUPAC Name: (2S)-2-(aminomethyl)-N-cyclopropyl-3-[2-[(3R)-3-(2,6-dichlorophenoxy)pyrrolidin-1-yl]-1,3-thiazol-5-yl]-N-[(2,3-dichlorophenyl)methyl]propanamide
• SMILES: NC[C@H](Cc1cnc(N2CC[C@@H](Oc3c(Cl)cccc3Cl)C2)s1)C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1
• InChI: InChI=1S/C27H28Cl4N4O2S/c28-21-4-1-3-16(24(21)31)14-35(18-7-8-18)26(36)17(12-32)11-20-13-33-27(38-20)34-10-9-19(15-34)37-25-22(29)5-2-6-23(25)30/h1-6,13,17-19H,7-12,14-15,32H2/t17-,19+/m0/s1
• InChIKey: PLLUIRBHDKLNHO-PKOBYXMFSA-N
• XLogP: 6.72
• TPSA: 71.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.43
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-2-(aminomethyl)-N-cyclopropyl-3-[2-[(3R)-3-(2,6-dichlorophenoxy)pyrrolidin-1-yl]-1,3-thiazol-5-yl]-N-[(2,3-dichlorophenyl)methyl]propanamide (CID 69083020) is (2S)-2-(aminomethyl)-N-cyclopropyl-3-[2-[(3R)-3-(2,6-dichlorophenoxy)pyrrolidin-1-yl]-1,3-thiazol-5-yl]-N-[(2,3-dichlorophenyl)methyl]propanamide.

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

The canonical SMILES for (2S)-2-(aminomethyl)-N-cyclopropyl-3-[2-[(3R)-3-(2,6-dichlorophenoxy)pyrrolidin-1-yl]-1,3-thiazol-5-yl]-N-[(2,3-dichlorophenyl)methyl]propanamide is NC[C@H](Cc1cnc(N2CC[C@@H](Oc3c(Cl)cccc3Cl)C2)s1)C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1.

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

The InChIKey is PLLUIRBHDKLNHO-PKOBYXMFSA-N. The full InChI is InChI=1S/C27H28Cl4N4O2S/c28-21-4-1-3-16(24(21)31)14-35(18-7-8-18)26(36)17(12-32)11-20-13-33-27(38-20)34-10-9-19(15-34)37-25-22(29)5-2-6-23(25)30/h1-6,13,17-19H,7-12,14-15,32H2/t17-,19+/m0/s1.

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

(2S)-2-(aminomethyl)-N-cyclopropyl-3-[2-[(3R)-3-(2,6-dichlorophenoxy)pyrrolidin-1-yl]-1,3-thiazol-5-yl]-N-[(2,3-dichlorophenyl)methyl]propanamide has a molecular weight of 614.43 g/mol, XLogP of 6.72, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(aminomethyl)-N-cyclopropyl-3-[2-[(3R)-3-(2,6-dichlorophenoxy)pyrrolidin-1-yl]-1,3-thiazol-5-yl]-N-[(2,3-dichlorophenyl)methyl]propanamide is sourced from PubChem (CID 69083020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).