4-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3S)-5-(1,3-benzothiazol-2-ylsulfanyl)-1-cyclohexyl-3-hydroxypentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]piperidine-1-carboxamide

C39H52N8O4S2 — CID 67852235

About 4-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3S)-5-(1,3-benzothiazol-2-ylsulfanyl)-1-cyclohexyl-3-hydroxypentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]piperidine-1-carboxamide

4-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3S)-5-(1,3-benzothiazol-2-ylsulfanyl)-1-cyclohexyl-3-hydroxypentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]piperidine-1-carboxamide (PubChem CID 67852235) has the molecular formula C39H52N8O4S2 and a molecular weight of 761.03 g/mol. Its IUPAC name is 4-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3S)-5-(1,3-benzothiazol-2-ylsulfanyl)-1-cyclohexyl-3-hydroxypentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3S)-5-(1,3-benzothiazol-2-ylsulfanyl)-1-cyclohexyl-3-hydroxypentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]piperidine-1-carboxamide
• PubChem CID: 67852235
• Molecular Formula: C39H52N8O4S2
• Molecular Weight: 761.03 g/mol
• Exact Mass: 760.36
• IUPAC Name: 4-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3S)-5-(1,3-benzothiazol-2-ylsulfanyl)-1-cyclohexyl-3-hydroxypentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]piperidine-1-carboxamide
• SMILES: NC1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)CCSc2nc3ccccc3s2)CC1
• InChI: InChI=1S/C39H52N8O4S2/c40-28-15-18-47(19-16-28)38(51)45-32(22-27-11-5-2-6-12-27)36(49)44-33(23-29-24-41-25-42-29)37(50)43-31(21-26-9-3-1-4-10-26)34(48)17-20-52-39-46-30-13-7-8-14-35(30)53-39/h2,5-8,11-14,24-26,28,31-34,48H,1,3-4,9-10,15-23,40H2,(H,41,42)(H,43,50)(H,44,49)(H,45,51)/t31-,32-,33-,34-/m0/s1
• InChIKey: MZNGAYBSMBBKJK-CUPIEXAXSA-N
• XLogP: 4.79
• TPSA: 178.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.03
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3S)-5-(1,3-benzothiazol-2-ylsulfanyl)-1-cyclohexyl-3-hydroxypentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]piperidine-1-carboxamide?

The IUPAC name of 4-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3S)-5-(1,3-benzothiazol-2-ylsulfanyl)-1-cyclohexyl-3-hydroxypentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]piperidine-1-carboxamide (CID 67852235) is 4-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3S)-5-(1,3-benzothiazol-2-ylsulfanyl)-1-cyclohexyl-3-hydroxypentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]piperidine-1-carboxamide.

What is the SMILES notation for 4-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3S)-5-(1,3-benzothiazol-2-ylsulfanyl)-1-cyclohexyl-3-hydroxypentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]piperidine-1-carboxamide?

The canonical SMILES for 4-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3S)-5-(1,3-benzothiazol-2-ylsulfanyl)-1-cyclohexyl-3-hydroxypentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]piperidine-1-carboxamide is NC1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)CCSc2nc3ccccc3s2)CC1.

What is the InChIKey of 4-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3S)-5-(1,3-benzothiazol-2-ylsulfanyl)-1-cyclohexyl-3-hydroxypentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]piperidine-1-carboxamide?

The InChIKey is MZNGAYBSMBBKJK-CUPIEXAXSA-N. The full InChI is InChI=1S/C39H52N8O4S2/c40-28-15-18-47(19-16-28)38(51)45-32(22-27-11-5-2-6-12-27)36(49)44-33(23-29-24-41-25-42-29)37(50)43-31(21-26-9-3-1-4-10-26)34(48)17-20-52-39-46-30-13-7-8-14-35(30)53-39/h2,5-8,11-14,24-26,28,31-34,48H,1,3-4,9-10,15-23,40H2,(H,41,42)(H,43,50)(H,44,49)(H,45,51)/t31-,32-,33-,34-/m0/s1.

What are the key properties of 4-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3S)-5-(1,3-benzothiazol-2-ylsulfanyl)-1-cyclohexyl-3-hydroxypentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]piperidine-1-carboxamide?

4-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3S)-5-(1,3-benzothiazol-2-ylsulfanyl)-1-cyclohexyl-3-hydroxypentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]piperidine-1-carboxamide has a molecular weight of 761.03 g/mol, XLogP of 4.79, 16 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[(2S)-1-[[(2S)-1-[[(2S,3S)-5-(1,3-benzothiazol-2-ylsulfanyl)-1-cyclohexyl-3-hydroxypentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]piperidine-1-carboxamide is sourced from PubChem (CID 67852235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).