(3S,4S,6S)-2-amino-6-[[(2S)-2-[[2-(5-cyano-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]-4-(cyclohexylmethyl)-3-hydroxy-8-methyl-N-(2-methylpropyl)-5-oxononanamide

C41H57N5O7S — CID 70369366

About (3S,4S,6S)-2-amino-6-[[(2S)-2-[[2-(5-cyano-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]-4-(cyclohexylmethyl)-3-hydroxy-8-methyl-N-(2-methylpropyl)-5-oxononanamide

(3S,4S,6S)-2-amino-6-[[(2S)-2-[[2-(5-cyano-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]-4-(cyclohexylmethyl)-3-hydroxy-8-methyl-N-(2-methylpropyl)-5-oxononanamide (PubChem CID 70369366) has the molecular formula C41H57N5O7S and a molecular weight of 764.00 g/mol. Its IUPAC name is (3S,4S,6S)-2-amino-6-[[(2S)-2-[[2-(5-cyano-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]-4-(cyclohexylmethyl)-3-hydroxy-8-methyl-N-(2-methylpropyl)-5-oxononanamide.

Molecular Properties

• Compound Name: (3S,4S,6S)-2-amino-6-[[(2S)-2-[[2-(5-cyano-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]-4-(cyclohexylmethyl)-3-hydroxy-8-methyl-N-(2-methylpropyl)-5-oxononanamide
• PubChem CID: 70369366
• Molecular Formula: C41H57N5O7S
• Molecular Weight: 764.00 g/mol
• Exact Mass: 763.40
• IUPAC Name: (3S,4S,6S)-2-amino-6-[[(2S)-2-[[2-(5-cyano-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]-4-(cyclohexylmethyl)-3-hydroxy-8-methyl-N-(2-methylpropyl)-5-oxononanamide
• SMILES: CC(C)CNC(=O)C(N)[C@@H](O)[C@H](CC1CCCCC1)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CC1CS(=O)(=O)c2ccc(C#N)cc21
• InChI: InChI=1S/C41H57N5O7S/c1-25(2)17-33(38(48)32(18-27-11-7-5-8-12-27)39(49)37(43)41(51)44-23-26(3)4)46-40(50)34(20-28-13-9-6-10-14-28)45-36(47)21-30-24-54(52,53)35-16-15-29(22-42)19-31(30)35/h6,9-10,13-16,19,25-27,30,32-34,37,39,49H,5,7-8,11-12,17-18,20-21,23-24,43H2,1-4H3,(H,44,51)(H,45,47)(H,46,50)/t30?,32-,33+,34+,37?,39+/m1/s1
• InChIKey: BQKLMEMGSPVKDD-CEQKOFMYSA-N
• XLogP: 3.69
• TPSA: 208.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	764.00
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S,4S,6S)-2-amino-6-[[(2S)-2-[[2-(5-cyano-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]-4-(cyclohexylmethyl)-3-hydroxy-8-methyl-N-(2-methylpropyl)-5-oxononanamide?

The IUPAC name of (3S,4S,6S)-2-amino-6-[[(2S)-2-[[2-(5-cyano-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]-4-(cyclohexylmethyl)-3-hydroxy-8-methyl-N-(2-methylpropyl)-5-oxononanamide (CID 70369366) is (3S,4S,6S)-2-amino-6-[[(2S)-2-[[2-(5-cyano-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]-4-(cyclohexylmethyl)-3-hydroxy-8-methyl-N-(2-methylpropyl)-5-oxononanamide.

What is the SMILES notation for (3S,4S,6S)-2-amino-6-[[(2S)-2-[[2-(5-cyano-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]-4-(cyclohexylmethyl)-3-hydroxy-8-methyl-N-(2-methylpropyl)-5-oxononanamide?

The canonical SMILES for (3S,4S,6S)-2-amino-6-[[(2S)-2-[[2-(5-cyano-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]-4-(cyclohexylmethyl)-3-hydroxy-8-methyl-N-(2-methylpropyl)-5-oxononanamide is CC(C)CNC(=O)C(N)[C@@H](O)[C@H](CC1CCCCC1)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CC1CS(=O)(=O)c2ccc(C#N)cc21.

What is the InChIKey of (3S,4S,6S)-2-amino-6-[[(2S)-2-[[2-(5-cyano-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]-4-(cyclohexylmethyl)-3-hydroxy-8-methyl-N-(2-methylpropyl)-5-oxononanamide?

The InChIKey is BQKLMEMGSPVKDD-CEQKOFMYSA-N. The full InChI is InChI=1S/C41H57N5O7S/c1-25(2)17-33(38(48)32(18-27-11-7-5-8-12-27)39(49)37(43)41(51)44-23-26(3)4)46-40(50)34(20-28-13-9-6-10-14-28)45-36(47)21-30-24-54(52,53)35-16-15-29(22-42)19-31(30)35/h6,9-10,13-16,19,25-27,30,32-34,37,39,49H,5,7-8,11-12,17-18,20-21,23-24,43H2,1-4H3,(H,44,51)(H,45,47)(H,46,50)/t30?,32-,33+,34+,37?,39+/m1/s1.

What are the key properties of (3S,4S,6S)-2-amino-6-[[(2S)-2-[[2-(5-cyano-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]-4-(cyclohexylmethyl)-3-hydroxy-8-methyl-N-(2-methylpropyl)-5-oxononanamide?

(3S,4S,6S)-2-amino-6-[[(2S)-2-[[2-(5-cyano-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]-4-(cyclohexylmethyl)-3-hydroxy-8-methyl-N-(2-methylpropyl)-5-oxononanamide has a molecular weight of 764.00 g/mol, XLogP of 3.69, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,6S)-2-amino-6-[[(2S)-2-[[2-(5-cyano-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)acetyl]amino]-3-phenylpropanoyl]amino]-4-(cyclohexylmethyl)-3-hydroxy-8-methyl-N-(2-methylpropyl)-5-oxononanamide is sourced from PubChem (CID 70369366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).