(2S)-2-[acetyl-[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]-4-methyl-2-(6-nitro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)pentanamide

C40H57N5O9S — CID 54162184

About (2S)-2-[acetyl-[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]-4-methyl-2-(6-nitro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)pentanamide

(2S)-2-[acetyl-[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]-4-methyl-2-(6-nitro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)pentanamide (PubChem CID 54162184) has the molecular formula C40H57N5O9S and a molecular weight of 783.99 g/mol. Its IUPAC name is (2S)-2-[acetyl-[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]-4-methyl-2-(6-nitro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)pentanamide.

Molecular Properties

• Compound Name: (2S)-2-[acetyl-[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]-4-methyl-2-(6-nitro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)pentanamide
• PubChem CID: 54162184
• Molecular Formula: C40H57N5O9S
• Molecular Weight: 783.99 g/mol
• Exact Mass: 783.39
• IUPAC Name: (2S)-2-[acetyl-[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]-4-methyl-2-(6-nitro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)pentanamide
• SMILES: CC(=O)N(C(=O)[C@@H](N)Cc1ccccc1)[C@](CC(C)C)(C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)NCC(C)C)C1CS(=O)(=O)c2cc([N+](=O)[O-])ccc21
• InChI: InChI=1S/C40H57N5O9S/c1-25(2)22-40(32-24-55(53,54)36-20-30(45(51)52)16-17-31(32)36,44(27(5)46)38(49)33(41)18-28-12-8-6-9-13-28)39(50)43-34(19-29-14-10-7-11-15-29)35(47)21-37(48)42-23-26(3)4/h6,8-9,12-13,16-17,20,25-26,29,32-35,47H,7,10-11,14-15,18-19,21-24,41H2,1-5H3,(H,42,48)(H,43,50)/t32?,33-,34-,35-,40-/m0/s1
• InChIKey: OPEWNGRVYFFALQ-YVGYYNDVSA-N
• XLogP: 4.17
• TPSA: 219.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	783.99
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[acetyl-[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]-4-methyl-2-(6-nitro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)pentanamide?

The IUPAC name of (2S)-2-[acetyl-[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]-4-methyl-2-(6-nitro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)pentanamide (CID 54162184) is (2S)-2-[acetyl-[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]-4-methyl-2-(6-nitro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)pentanamide.

What is the SMILES notation for (2S)-2-[acetyl-[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]-4-methyl-2-(6-nitro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)pentanamide?

The canonical SMILES for (2S)-2-[acetyl-[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]-4-methyl-2-(6-nitro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)pentanamide is CC(=O)N(C(=O)[C@@H](N)Cc1ccccc1)[C@](CC(C)C)(C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)NCC(C)C)C1CS(=O)(=O)c2cc([N+](=O)[O-])ccc21.

What is the InChIKey of (2S)-2-[acetyl-[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]-4-methyl-2-(6-nitro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)pentanamide?

The InChIKey is OPEWNGRVYFFALQ-YVGYYNDVSA-N. The full InChI is InChI=1S/C40H57N5O9S/c1-25(2)22-40(32-24-55(53,54)36-20-30(45(51)52)16-17-31(32)36,44(27(5)46)38(49)33(41)18-28-12-8-6-9-13-28)39(50)43-34(19-29-14-10-7-11-15-29)35(47)21-37(48)42-23-26(3)4/h6,8-9,12-13,16-17,20,25-26,29,32-35,47H,7,10-11,14-15,18-19,21-24,41H2,1-5H3,(H,42,48)(H,43,50)/t32?,33-,34-,35-,40-/m0/s1.

What are the key properties of (2S)-2-[acetyl-[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]-4-methyl-2-(6-nitro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)pentanamide?

(2S)-2-[acetyl-[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]-4-methyl-2-(6-nitro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)pentanamide has a molecular weight of 783.99 g/mol, XLogP of 4.17, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[acetyl-[(2S)-2-amino-3-phenylpropanoyl]amino]-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-methylpropylamino)-5-oxopentan-2-yl]-4-methyl-2-(6-nitro-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)pentanamide is sourced from PubChem (CID 54162184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).