N-[2-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-methylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl-methylamino]ethyl]-N-methylthiomorpholine-4-carboxamide;hydrochloride

C39H63ClN8O5S — CID 70042867

About N-[2-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-methylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl-methylamino]ethyl]-N-methylthiomorpholine-4-carboxamide;hydrochloride

N-[2-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-methylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl-methylamino]ethyl]-N-methylthiomorpholine-4-carboxamide;hydrochloride (PubChem CID 70042867) has the molecular formula C39H63ClN8O5S and a molecular weight of 791.50 g/mol. Its IUPAC name is N-[2-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-methylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl-methylamino]ethyl]-N-methylthiomorpholine-4-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-[2-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-methylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl-methylamino]ethyl]-N-methylthiomorpholine-4-carboxamide;hydrochloride
• PubChem CID: 70042867
• Molecular Formula: C39H63ClN8O5S
• Molecular Weight: 791.50 g/mol
• Exact Mass: 790.43
• IUPAC Name: N-[2-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-methylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl-methylamino]ethyl]-N-methylthiomorpholine-4-carboxamide;hydrochloride
• SMILES: CC(C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)N(C)CCN(C)C(=O)N1CCSCC1.Cl
• InChI: InChI=1S/C39H62N8O5S.ClH/c1-28(2)22-35(48)32(23-29-12-8-6-9-13-29)42-36(49)34(25-31-26-40-27-41-31)46(5)37(50)33(24-30-14-10-7-11-15-30)43-38(51)44(3)16-17-45(4)39(52)47-18-20-53-21-19-47;/h7,10-11,14-15,26-29,32-35,48H,6,8-9,12-13,16-25H2,1-5H3,(H,40,41)(H,42,49)(H,43,51);1H/t32-,33-,34-,35-;/m0./s1
• InChIKey: LQIVKKSZYWLVLF-JZONPQKNSA-N
• XLogP: 4.42
• TPSA: 154.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	791.50
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-methylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl-methylamino]ethyl]-N-methylthiomorpholine-4-carboxamide;hydrochloride?

The IUPAC name of N-[2-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-methylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl-methylamino]ethyl]-N-methylthiomorpholine-4-carboxamide;hydrochloride (CID 70042867) is N-[2-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-methylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl-methylamino]ethyl]-N-methylthiomorpholine-4-carboxamide;hydrochloride.

What is the SMILES notation for N-[2-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-methylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl-methylamino]ethyl]-N-methylthiomorpholine-4-carboxamide;hydrochloride?

The canonical SMILES for N-[2-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-methylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl-methylamino]ethyl]-N-methylthiomorpholine-4-carboxamide;hydrochloride is CC(C)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)N(C)CCN(C)C(=O)N1CCSCC1.Cl.

What is the InChIKey of N-[2-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-methylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl-methylamino]ethyl]-N-methylthiomorpholine-4-carboxamide;hydrochloride?

The InChIKey is LQIVKKSZYWLVLF-JZONPQKNSA-N. The full InChI is InChI=1S/C39H62N8O5S.ClH/c1-28(2)22-35(48)32(23-29-12-8-6-9-13-29)42-36(49)34(25-31-26-40-27-41-31)46(5)37(50)33(24-30-14-10-7-11-15-30)43-38(51)44(3)16-17-45(4)39(52)47-18-20-53-21-19-47;/h7,10-11,14-15,26-29,32-35,48H,6,8-9,12-13,16-25H2,1-5H3,(H,40,41)(H,42,49)(H,43,51);1H/t32-,33-,34-,35-;/m0./s1.

What are the key properties of N-[2-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-methylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl-methylamino]ethyl]-N-methylthiomorpholine-4-carboxamide;hydrochloride?

N-[2-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-methylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl-methylamino]ethyl]-N-methylthiomorpholine-4-carboxamide;hydrochloride has a molecular weight of 791.50 g/mol, XLogP of 4.42, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-methylhexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl-methylamino]ethyl]-N-methylthiomorpholine-4-carboxamide;hydrochloride is sourced from PubChem (CID 70042867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).