N-[(2S,4S,5S)-5-[[2-[2,6-bis(methylsulfanyl)phenoxy]acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-4-(2-oxoimidazolidin-1-yl)butanamide

C36H46N4O5S2 — CID 69420727

About N-[(2S,4S,5S)-5-[[2-[2,6-bis(methylsulfanyl)phenoxy]acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-4-(2-oxoimidazolidin-1-yl)butanamide

N-[(2S,4S,5S)-5-[[2-[2,6-bis(methylsulfanyl)phenoxy]acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-4-(2-oxoimidazolidin-1-yl)butanamide (PubChem CID 69420727) has the molecular formula C36H46N4O5S2 and a molecular weight of 678.92 g/mol. Its IUPAC name is N-[(2S,4S,5S)-5-[[2-[2,6-bis(methylsulfanyl)phenoxy]acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-4-(2-oxoimidazolidin-1-yl)butanamide.

Molecular Properties

• Compound Name: N-[(2S,4S,5S)-5-[[2-[2,6-bis(methylsulfanyl)phenoxy]acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-4-(2-oxoimidazolidin-1-yl)butanamide
• PubChem CID: 69420727
• Molecular Formula: C36H46N4O5S2
• Molecular Weight: 678.92 g/mol
• Exact Mass: 678.29
• IUPAC Name: N-[(2S,4S,5S)-5-[[2-[2,6-bis(methylsulfanyl)phenoxy]acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-4-(2-oxoimidazolidin-1-yl)butanamide
• SMILES: CSc1cccc(SC)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)CC(C)CN1CCNC1=O
• InChI: InChI=1S/C36H46N4O5S2/c1-25(23-40-18-17-37-36(40)44)19-33(42)38-28(20-26-11-6-4-7-12-26)22-30(41)29(21-27-13-8-5-9-14-27)39-34(43)24-45-35-31(46-2)15-10-16-32(35)47-3/h4-16,25,28-30,41H,17-24H2,1-3H3,(H,37,44)(H,38,42)(H,39,43)/t25?,28-,29-,30-/m0/s1
• InChIKey: LAHHMBMBWMDXMM-ASHGWBGTSA-N
• XLogP: 4.77
• TPSA: 120.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	678.92
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4S,5S)-5-[[2-[2,6-bis(methylsulfanyl)phenoxy]acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-4-(2-oxoimidazolidin-1-yl)butanamide?

The IUPAC name of N-[(2S,4S,5S)-5-[[2-[2,6-bis(methylsulfanyl)phenoxy]acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-4-(2-oxoimidazolidin-1-yl)butanamide (CID 69420727) is N-[(2S,4S,5S)-5-[[2-[2,6-bis(methylsulfanyl)phenoxy]acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-4-(2-oxoimidazolidin-1-yl)butanamide.

What is the SMILES notation for N-[(2S,4S,5S)-5-[[2-[2,6-bis(methylsulfanyl)phenoxy]acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-4-(2-oxoimidazolidin-1-yl)butanamide?

The canonical SMILES for N-[(2S,4S,5S)-5-[[2-[2,6-bis(methylsulfanyl)phenoxy]acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-4-(2-oxoimidazolidin-1-yl)butanamide is CSc1cccc(SC)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)CC(C)CN1CCNC1=O.

What is the InChIKey of N-[(2S,4S,5S)-5-[[2-[2,6-bis(methylsulfanyl)phenoxy]acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-4-(2-oxoimidazolidin-1-yl)butanamide?

The InChIKey is LAHHMBMBWMDXMM-ASHGWBGTSA-N. The full InChI is InChI=1S/C36H46N4O5S2/c1-25(23-40-18-17-37-36(40)44)19-33(42)38-28(20-26-11-6-4-7-12-26)22-30(41)29(21-27-13-8-5-9-14-27)39-34(43)24-45-35-31(46-2)15-10-16-32(35)47-3/h4-16,25,28-30,41H,17-24H2,1-3H3,(H,37,44)(H,38,42)(H,39,43)/t25?,28-,29-,30-/m0/s1.

What are the key properties of N-[(2S,4S,5S)-5-[[2-[2,6-bis(methylsulfanyl)phenoxy]acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-4-(2-oxoimidazolidin-1-yl)butanamide?

N-[(2S,4S,5S)-5-[[2-[2,6-bis(methylsulfanyl)phenoxy]acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-4-(2-oxoimidazolidin-1-yl)butanamide has a molecular weight of 678.92 g/mol, XLogP of 4.77, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,4S,5S)-5-[[2-[2,6-bis(methylsulfanyl)phenoxy]acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-4-(2-oxoimidazolidin-1-yl)butanamide is sourced from PubChem (CID 69420727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).