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

C33H45N3O5S — CID 59280416

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

(2S)-2-amino-N-[(3S,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-propan-2-ylamino]octan-3-yl]-3,3-diphenylpropanamide (PubChem CID 59280416) has the molecular formula C33H45N3O5S and a molecular weight of 595.81 g/mol. Its IUPAC name is (2S)-2-amino-N-[(3S,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-propan-2-ylamino]octan-3-yl]-3,3-diphenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[(3S,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-propan-2-ylamino]octan-3-yl]-3,3-diphenylpropanamide
• PubChem CID: 59280416
• Molecular Formula: C33H45N3O5S
• Molecular Weight: 595.81 g/mol
• Exact Mass: 595.31
• IUPAC Name: (2S)-2-amino-N-[(3S,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-propan-2-ylamino]octan-3-yl]-3,3-diphenylpropanamide
• SMILES: CC[C@@H](CCC[C@@H](CO)N(C(C)C)S(=O)(=O)c1ccc(CO)cc1)NC(=O)[C@@H](N)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C33H45N3O5S/c1-4-28(35-33(39)32(34)31(26-12-7-5-8-13-26)27-14-9-6-10-15-27)16-11-17-29(23-38)36(24(2)3)42(40,41)30-20-18-25(22-37)19-21-30/h5-10,12-15,18-21,24,28-29,31-32,37-38H,4,11,16-17,22-23,34H2,1-3H3,(H,35,39)/t28-,29-,32-/m0/s1
• InChIKey: QFKAPXGGTAQERG-OLWNVYNHSA-N
• XLogP: 4.16
• TPSA: 132.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.81
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-2-amino-N-[(3S,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-propan-2-ylamino]octan-3-yl]-3,3-diphenylpropanamide (CID 59280416) is (2S)-2-amino-N-[(3S,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-propan-2-ylamino]octan-3-yl]-3,3-diphenylpropanamide.

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

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

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

The InChIKey is QFKAPXGGTAQERG-OLWNVYNHSA-N. The full InChI is InChI=1S/C33H45N3O5S/c1-4-28(35-33(39)32(34)31(26-12-7-5-8-13-26)27-14-9-6-10-15-27)16-11-17-29(23-38)36(24(2)3)42(40,41)30-20-18-25(22-37)19-21-30/h5-10,12-15,18-21,24,28-29,31-32,37-38H,4,11,16-17,22-23,34H2,1-3H3,(H,35,39)/t28-,29-,32-/m0/s1.

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

(2S)-2-amino-N-[(3S,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-propan-2-ylamino]octan-3-yl]-3,3-diphenylpropanamide has a molecular weight of 595.81 g/mol, XLogP of 4.16, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[(3S,7S)-8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-propan-2-ylamino]octan-3-yl]-3,3-diphenylpropanamide is sourced from PubChem (CID 59280416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).