(2S,3S)-2-amino-N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-3-phenylmethoxybutanamide

C34H37Cl2N5O3S2 — CID 58714399

About (2S,3S)-2-amino-N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-3-phenylmethoxybutanamide

(2S,3S)-2-amino-N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-3-phenylmethoxybutanamide (PubChem CID 58714399) has the molecular formula C34H37Cl2N5O3S2 and a molecular weight of 698.74 g/mol. Its IUPAC name is (2S,3S)-2-amino-N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-3-phenylmethoxybutanamide.

Molecular Properties

• Compound Name: (2S,3S)-2-amino-N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-3-phenylmethoxybutanamide
• PubChem CID: 58714399
• Molecular Formula: C34H37Cl2N5O3S2
• Molecular Weight: 698.74 g/mol
• Exact Mass: 697.17
• IUPAC Name: (2S,3S)-2-amino-N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-3-phenylmethoxybutanamide
• SMILES: C[C@H](OCc1ccccc1)[C@H](N)C(=O)Nc1cccc(-c2csc(SCC(=O)NC3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)n2)c1
• InChI: InChI=1S/C34H37Cl2N5O3S2/c1-22(44-19-23-6-3-2-4-7-23)32(37)33(43)39-27-9-5-8-25(17-27)30-20-45-34(40-30)46-21-31(42)38-26-12-14-41(15-13-26)18-24-10-11-28(35)29(36)16-24/h2-11,16-17,20,22,26,32H,12-15,18-19,21,37H2,1H3,(H,38,42)(H,39,43)/t22-,32-/m0/s1
• InChIKey: ADVUKKNXLZAMDK-ICACTRECSA-N
• XLogP: 6.86
• TPSA: 109.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.74
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-3-phenylmethoxybutanamide?

The IUPAC name of (2S,3S)-2-amino-N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-3-phenylmethoxybutanamide (CID 58714399) is (2S,3S)-2-amino-N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-3-phenylmethoxybutanamide.

What is the SMILES notation for (2S,3S)-2-amino-N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-3-phenylmethoxybutanamide?

The canonical SMILES for (2S,3S)-2-amino-N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-3-phenylmethoxybutanamide is C[C@H](OCc1ccccc1)[C@H](N)C(=O)Nc1cccc(-c2csc(SCC(=O)NC3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)n2)c1.

What is the InChIKey of (2S,3S)-2-amino-N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-3-phenylmethoxybutanamide?

The InChIKey is ADVUKKNXLZAMDK-ICACTRECSA-N. The full InChI is InChI=1S/C34H37Cl2N5O3S2/c1-22(44-19-23-6-3-2-4-7-23)32(37)33(43)39-27-9-5-8-25(17-27)30-20-45-34(40-30)46-21-31(42)38-26-12-14-41(15-13-26)18-24-10-11-28(35)29(36)16-24/h2-11,16-17,20,22,26,32H,12-15,18-19,21,37H2,1H3,(H,38,42)(H,39,43)/t22-,32-/m0/s1.

What are the key properties of (2S,3S)-2-amino-N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-3-phenylmethoxybutanamide?

(2S,3S)-2-amino-N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-3-phenylmethoxybutanamide has a molecular weight of 698.74 g/mol, XLogP of 6.86, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-amino-N-[3-[2-[2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]phenyl]-3-phenylmethoxybutanamide is sourced from PubChem (CID 58714399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).