2-amino-N-[2-[[(2S)-1-[[(2S,3R)-4-[(3,4-dihydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]benzamide

C35H47N5O8S — CID 67566944

About 2-amino-N-[2-[[(2S)-1-[[(2S,3R)-4-[(3,4-dihydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]benzamide

2-amino-N-[2-[[(2S)-1-[[(2S,3R)-4-[(3,4-dihydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]benzamide (PubChem CID 67566944) has the molecular formula C35H47N5O8S and a molecular weight of 697.86 g/mol. Its IUPAC name is 2-amino-N-[2-[[(2S)-1-[[(2S,3R)-4-[(3,4-dihydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: 2-amino-N-[2-[[(2S)-1-[[(2S,3R)-4-[(3,4-dihydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]benzamide
• PubChem CID: 67566944
• Molecular Formula: C35H47N5O8S
• Molecular Weight: 697.86 g/mol
• Exact Mass: 697.31
• IUPAC Name: 2-amino-N-[2-[[(2S)-1-[[(2S,3R)-4-[(3,4-dihydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]benzamide
• SMILES: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1N)C(C)(C)C)S(=O)(=O)c1ccc(O)c(O)c1
• InChI: InChI=1S/C35H47N5O8S/c1-22(2)20-40(49(47,48)24-15-16-28(41)29(42)18-24)21-30(43)27(17-23-11-7-6-8-12-23)38-34(46)32(35(3,4)5)39-31(44)19-37-33(45)25-13-9-10-14-26(25)36/h6-16,18,22,27,30,32,41-43H,17,19-21,36H2,1-5H3,(H,37,45)(H,38,46)(H,39,44)/t27-,30+,32+/m0/s1
• InChIKey: QDSAKWWYNBMESI-HYRLGQOJSA-N
• XLogP: 2.38
• TPSA: 211.39 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.86
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-[[(2S)-1-[[(2S,3R)-4-[(3,4-dihydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]benzamide?

The IUPAC name of 2-amino-N-[2-[[(2S)-1-[[(2S,3R)-4-[(3,4-dihydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]benzamide (CID 67566944) is 2-amino-N-[2-[[(2S)-1-[[(2S,3R)-4-[(3,4-dihydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]benzamide.

What is the SMILES notation for 2-amino-N-[2-[[(2S)-1-[[(2S,3R)-4-[(3,4-dihydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]benzamide?

The canonical SMILES for 2-amino-N-[2-[[(2S)-1-[[(2S,3R)-4-[(3,4-dihydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]benzamide is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1N)C(C)(C)C)S(=O)(=O)c1ccc(O)c(O)c1.

What is the InChIKey of 2-amino-N-[2-[[(2S)-1-[[(2S,3R)-4-[(3,4-dihydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]benzamide?

The InChIKey is QDSAKWWYNBMESI-HYRLGQOJSA-N. The full InChI is InChI=1S/C35H47N5O8S/c1-22(2)20-40(49(47,48)24-15-16-28(41)29(42)18-24)21-30(43)27(17-23-11-7-6-8-12-23)38-34(46)32(35(3,4)5)39-31(44)19-37-33(45)25-13-9-10-14-26(25)36/h6-16,18,22,27,30,32,41-43H,17,19-21,36H2,1-5H3,(H,37,45)(H,38,46)(H,39,44)/t27-,30+,32+/m0/s1.

What are the key properties of 2-amino-N-[2-[[(2S)-1-[[(2S,3R)-4-[(3,4-dihydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]benzamide?

2-amino-N-[2-[[(2S)-1-[[(2S,3R)-4-[(3,4-dihydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]benzamide has a molecular weight of 697.86 g/mol, XLogP of 2.38, 15 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[2-[[(2S)-1-[[(2S,3R)-4-[(3,4-dihydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 67566944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).