[(2S)-1-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-(thiophene-2-carbonylamino)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid

C31H39N3O5S — CID 67407331

About [(2S)-1-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-(thiophene-2-carbonylamino)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid

[(2S)-1-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-(thiophene-2-carbonylamino)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid (PubChem CID 67407331) has the molecular formula C31H39N3O5S and a molecular weight of 565.74 g/mol. Its IUPAC name is [(2S)-1-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-(thiophene-2-carbonylamino)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-(thiophene-2-carbonylamino)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid
• PubChem CID: 67407331
• Molecular Formula: C31H39N3O5S
• Molecular Weight: 565.74 g/mol
• Exact Mass: 565.26
• IUPAC Name: [(2S)-1-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-(thiophene-2-carbonylamino)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid
• SMILES: CN(C(=O)O)[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)c1cccs1)C(C)(C)C
• InChI: InChI=1S/C31H39N3O5S/c1-31(2,3)27(34(4)30(38)39)29(37)33-24(19-22-14-9-6-10-15-22)25(35)20-23(18-21-12-7-5-8-13-21)32-28(36)26-16-11-17-40-26/h5-17,23-25,27,35H,18-20H2,1-4H3,(H,32,36)(H,33,37)(H,38,39)/t23-,24-,25-,27+/m0/s1
• InChIKey: AQWIWVZUSIXVFV-MVVJZGTDSA-N
• XLogP: 4.59
• TPSA: 118.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.74
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-(thiophene-2-carbonylamino)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid?

The IUPAC name of [(2S)-1-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-(thiophene-2-carbonylamino)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid (CID 67407331) is [(2S)-1-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-(thiophene-2-carbonylamino)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid.

What is the SMILES notation for [(2S)-1-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-(thiophene-2-carbonylamino)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid?

The canonical SMILES for [(2S)-1-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-(thiophene-2-carbonylamino)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid is CN(C(=O)O)[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)c1cccs1)C(C)(C)C.

What is the InChIKey of [(2S)-1-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-(thiophene-2-carbonylamino)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid?

The InChIKey is AQWIWVZUSIXVFV-MVVJZGTDSA-N. The full InChI is InChI=1S/C31H39N3O5S/c1-31(2,3)27(34(4)30(38)39)29(37)33-24(19-22-14-9-6-10-15-22)25(35)20-23(18-21-12-7-5-8-13-21)32-28(36)26-16-11-17-40-26/h5-17,23-25,27,35H,18-20H2,1-4H3,(H,32,36)(H,33,37)(H,38,39)/t23-,24-,25-,27+/m0/s1.

What are the key properties of [(2S)-1-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-(thiophene-2-carbonylamino)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid?

[(2S)-1-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-(thiophene-2-carbonylamino)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid has a molecular weight of 565.74 g/mol, XLogP of 4.59, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-(thiophene-2-carbonylamino)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 67407331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).