3-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-1-cyclohexyl-6-(cyclohexylsulfonylamino)-3-hydroxy-5-methylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-methylbutanamide

C39H63N7O6S — CID 70048038

About 3-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-1-cyclohexyl-6-(cyclohexylsulfonylamino)-3-hydroxy-5-methylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-methylbutanamide

3-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-1-cyclohexyl-6-(cyclohexylsulfonylamino)-3-hydroxy-5-methylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-methylbutanamide (PubChem CID 70048038) has the molecular formula C39H63N7O6S and a molecular weight of 758.04 g/mol. Its IUPAC name is 3-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-1-cyclohexyl-6-(cyclohexylsulfonylamino)-3-hydroxy-5-methylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-methylbutanamide.

Molecular Properties

• Compound Name: 3-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-1-cyclohexyl-6-(cyclohexylsulfonylamino)-3-hydroxy-5-methylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-methylbutanamide
• PubChem CID: 70048038
• Molecular Formula: C39H63N7O6S
• Molecular Weight: 758.04 g/mol
• Exact Mass: 757.46
• IUPAC Name: 3-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-1-cyclohexyl-6-(cyclohexylsulfonylamino)-3-hydroxy-5-methylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-methylbutanamide
• SMILES: C[C@@H](CNS(=O)(=O)C1CCCCC1)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(C)(C)N
• InChI: InChI=1S/C39H63N7O6S/c1-27(24-43-53(51,52)31-17-11-6-12-18-31)19-35(47)32(20-28-13-7-4-8-14-28)45-38(50)34(22-30-25-41-26-42-30)46-37(49)33(21-29-15-9-5-10-16-29)44-36(48)23-39(2,3)40/h5,9-10,15-16,25-28,31-35,43,47H,4,6-8,11-14,17-24,40H2,1-3H3,(H,41,42)(H,44,48)(H,45,50)(H,46,49)/t27-,32+,33+,34+,35+/m1/s1
• InChIKey: YCJLAXQQJAQRCM-GWOIGVCTSA-N
• XLogP: 3.39
• TPSA: 208.40 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.04
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-1-cyclohexyl-6-(cyclohexylsulfonylamino)-3-hydroxy-5-methylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-methylbutanamide?

The IUPAC name of 3-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-1-cyclohexyl-6-(cyclohexylsulfonylamino)-3-hydroxy-5-methylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-methylbutanamide (CID 70048038) is 3-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-1-cyclohexyl-6-(cyclohexylsulfonylamino)-3-hydroxy-5-methylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-methylbutanamide.

What is the SMILES notation for 3-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-1-cyclohexyl-6-(cyclohexylsulfonylamino)-3-hydroxy-5-methylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-methylbutanamide?

The canonical SMILES for 3-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-1-cyclohexyl-6-(cyclohexylsulfonylamino)-3-hydroxy-5-methylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-methylbutanamide is C[C@@H](CNS(=O)(=O)C1CCCCC1)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(C)(C)N.

What is the InChIKey of 3-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-1-cyclohexyl-6-(cyclohexylsulfonylamino)-3-hydroxy-5-methylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-methylbutanamide?

The InChIKey is YCJLAXQQJAQRCM-GWOIGVCTSA-N. The full InChI is InChI=1S/C39H63N7O6S/c1-27(24-43-53(51,52)31-17-11-6-12-18-31)19-35(47)32(20-28-13-7-4-8-14-28)45-38(50)34(22-30-25-41-26-42-30)46-37(49)33(21-29-15-9-5-10-16-29)44-36(48)23-39(2,3)40/h5,9-10,15-16,25-28,31-35,43,47H,4,6-8,11-14,17-24,40H2,1-3H3,(H,41,42)(H,44,48)(H,45,50)(H,46,49)/t27-,32+,33+,34+,35+/m1/s1.

What are the key properties of 3-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-1-cyclohexyl-6-(cyclohexylsulfonylamino)-3-hydroxy-5-methylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-methylbutanamide?

3-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-1-cyclohexyl-6-(cyclohexylsulfonylamino)-3-hydroxy-5-methylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-methylbutanamide has a molecular weight of 758.04 g/mol, XLogP of 3.39, 20 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-1-cyclohexyl-6-(cyclohexylsulfonylamino)-3-hydroxy-5-methylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-methylbutanamide is sourced from PubChem (CID 70048038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).