N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1,1-dioxo-2,3-dihydro-1-benzothiophene-2-carboxamide

C39H56N4O7S — CID 70368960

About N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1,1-dioxo-2,3-dihydro-1-benzothiophene-2-carboxamide

N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1,1-dioxo-2,3-dihydro-1-benzothiophene-2-carboxamide (PubChem CID 70368960) has the molecular formula C39H56N4O7S and a molecular weight of 724.97 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1,1-dioxo-2,3-dihydro-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1,1-dioxo-2,3-dihydro-1-benzothiophene-2-carboxamide
• PubChem CID: 70368960
• Molecular Formula: C39H56N4O7S
• Molecular Weight: 724.97 g/mol
• Exact Mass: 724.39
• IUPAC Name: N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1,1-dioxo-2,3-dihydro-1-benzothiophene-2-carboxamide
• SMILES: CC(C)CNC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)C1Cc2ccccc2S1(=O)=O
• InChI: InChI=1S/C39H56N4O7S/c1-25(2)19-31(37(46)41-30(20-27-13-7-5-8-14-27)33(44)23-36(45)40-24-26(3)4)42-38(47)32(21-28-15-9-6-10-16-28)43-39(48)35-22-29-17-11-12-18-34(29)51(35,49)50/h6,9-12,15-18,25-27,30-33,35,44H,5,7-8,13-14,19-24H2,1-4H3,(H,40,45)(H,41,46)(H,42,47)(H,43,48)/t30-,31-,32-,33-,35?/m0/s1
• InChIKey: GRIAVTKFDYNIKA-MRGJHFBGSA-N
• XLogP: 3.62
• TPSA: 170.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	724.97
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1,1-dioxo-2,3-dihydro-1-benzothiophene-2-carboxamide?

The IUPAC name of N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1,1-dioxo-2,3-dihydro-1-benzothiophene-2-carboxamide (CID 70368960) is N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1,1-dioxo-2,3-dihydro-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1,1-dioxo-2,3-dihydro-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1,1-dioxo-2,3-dihydro-1-benzothiophene-2-carboxamide is CC(C)CNC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)C1Cc2ccccc2S1(=O)=O.

What is the InChIKey of N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1,1-dioxo-2,3-dihydro-1-benzothiophene-2-carboxamide?

The InChIKey is GRIAVTKFDYNIKA-MRGJHFBGSA-N. The full InChI is InChI=1S/C39H56N4O7S/c1-25(2)19-31(37(46)41-30(20-27-13-7-5-8-14-27)33(44)23-36(45)40-24-26(3)4)42-38(47)32(21-28-15-9-6-10-16-28)43-39(48)35-22-29-17-11-12-18-34(29)51(35,49)50/h6,9-12,15-18,25-27,30-33,35,44H,5,7-8,13-14,19-24H2,1-4H3,(H,40,45)(H,41,46)(H,42,47)(H,43,48)/t30-,31-,32-,33-,35?/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1,1-dioxo-2,3-dihydro-1-benzothiophene-2-carboxamide?

N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1,1-dioxo-2,3-dihydro-1-benzothiophene-2-carboxamide has a molecular weight of 724.97 g/mol, XLogP of 3.62, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-1,1-dioxo-2,3-dihydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 70368960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).