(2S)-2-[[(3S,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]octan-3-yl]amino]-3,3-diphenylpropanamide

C35H49N3O5S — CID 68718063

About (2S)-2-[[(3S,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]octan-3-yl]amino]-3,3-diphenylpropanamide

(2S)-2-[[(3S,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]octan-3-yl]amino]-3,3-diphenylpropanamide (PubChem CID 68718063) has the molecular formula C35H49N3O5S and a molecular weight of 623.86 g/mol. Its IUPAC name is (2S)-2-[[(3S,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]octan-3-yl]amino]-3,3-diphenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(3S,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]octan-3-yl]amino]-3,3-diphenylpropanamide
• PubChem CID: 68718063
• Molecular Formula: C35H49N3O5S
• Molecular Weight: 623.86 g/mol
• Exact Mass: 623.34
• IUPAC Name: (2S)-2-[[(3S,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]octan-3-yl]amino]-3,3-diphenylpropanamide
• SMILES: CC[C@@H](CCC[C@@H](CO)N(CCC(C)C)S(=O)(=O)c1ccc(CO)cc1)N[C@H](C(N)=O)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C35H49N3O5S/c1-4-30(37-34(35(36)41)33(28-12-7-5-8-13-28)29-14-9-6-10-15-29)16-11-17-31(25-40)38(23-22-26(2)3)44(42,43)32-20-18-27(24-39)19-21-32/h5-10,12-15,18-21,26,30-31,33-34,37,39-40H,4,11,16-17,22-25H2,1-3H3,(H2,36,41)/t30-,31-,34-/m0/s1
• InChIKey: GDSGVJZALHFWFW-JHFJJOSTSA-N
• XLogP: 4.80
• TPSA: 132.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.86
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]octan-3-yl]amino]-3,3-diphenylpropanamide?

The IUPAC name of (2S)-2-[[(3S,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]octan-3-yl]amino]-3,3-diphenylpropanamide (CID 68718063) is (2S)-2-[[(3S,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]octan-3-yl]amino]-3,3-diphenylpropanamide.

What is the SMILES notation for (2S)-2-[[(3S,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]octan-3-yl]amino]-3,3-diphenylpropanamide?

The canonical SMILES for (2S)-2-[[(3S,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]octan-3-yl]amino]-3,3-diphenylpropanamide is CC[C@@H](CCC[C@@H](CO)N(CCC(C)C)S(=O)(=O)c1ccc(CO)cc1)N[C@H](C(N)=O)C(c1ccccc1)c1ccccc1.

What is the InChIKey of (2S)-2-[[(3S,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]octan-3-yl]amino]-3,3-diphenylpropanamide?

The InChIKey is GDSGVJZALHFWFW-JHFJJOSTSA-N. The full InChI is InChI=1S/C35H49N3O5S/c1-4-30(37-34(35(36)41)33(28-12-7-5-8-13-28)29-14-9-6-10-15-29)16-11-17-31(25-40)38(23-22-26(2)3)44(42,43)32-20-18-27(24-39)19-21-32/h5-10,12-15,18-21,26,30-31,33-34,37,39-40H,4,11,16-17,22-25H2,1-3H3,(H2,36,41)/t30-,31-,34-/m0/s1.

What are the key properties of (2S)-2-[[(3S,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]octan-3-yl]amino]-3,3-diphenylpropanamide?

(2S)-2-[[(3S,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]octan-3-yl]amino]-3,3-diphenylpropanamide has a molecular weight of 623.86 g/mol, XLogP of 4.80, 19 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(3S,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-(3-methylbutyl)amino]octan-3-yl]amino]-3,3-diphenylpropanamide is sourced from PubChem (CID 68718063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).