6-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-[(2S)-1-(butoxycarbonylamino)-3-cyclohexyl-1-oxopropan-2-yl]amino]hexanoic acid

C38H61N5O9S — CID 70402845

About 6-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-[(2S)-1-(butoxycarbonylamino)-3-cyclohexyl-1-oxopropan-2-yl]amino]hexanoic acid

6-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-[(2S)-1-(butoxycarbonylamino)-3-cyclohexyl-1-oxopropan-2-yl]amino]hexanoic acid (PubChem CID 70402845) has the molecular formula C38H61N5O9S and a molecular weight of 764.00 g/mol. Its IUPAC name is 6-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-[(2S)-1-(butoxycarbonylamino)-3-cyclohexyl-1-oxopropan-2-yl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-[(2S)-1-(butoxycarbonylamino)-3-cyclohexyl-1-oxopropan-2-yl]amino]hexanoic acid
• PubChem CID: 70402845
• Molecular Formula: C38H61N5O9S
• Molecular Weight: 764.00 g/mol
• Exact Mass: 763.42
• IUPAC Name: 6-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-[(2S)-1-(butoxycarbonylamino)-3-cyclohexyl-1-oxopropan-2-yl]amino]hexanoic acid
• SMILES: CCCCOC(=O)NC(=O)[C@H](CC1CCCCC1)N(CCCCCC(=O)O)C(=O)CNC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C
• InChI: InChI=1S/C38H61N5O9S/c1-5-6-18-52-38(51)42-37(50)32(22-27-13-9-7-10-14-27)43(17-12-8-11-15-34(46)47)33(45)24-40-36(49)31(16-19-53-4)41-35(48)30(39)23-29-25(2)20-28(44)21-26(29)3/h20-21,27,30-32,44H,5-19,22-24,39H2,1-4H3,(H,40,49)(H,41,48)(H,46,47)(H,42,50,51)/t30-,31+,32-/m0/s1
• InChIKey: LSPWRSROCOTVDP-QAXCHELISA-N
• XLogP: 4.10
• TPSA: 217.46 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.00
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-[(2S)-1-(butoxycarbonylamino)-3-cyclohexyl-1-oxopropan-2-yl]amino]hexanoic acid?

The IUPAC name of 6-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-[(2S)-1-(butoxycarbonylamino)-3-cyclohexyl-1-oxopropan-2-yl]amino]hexanoic acid (CID 70402845) is 6-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-[(2S)-1-(butoxycarbonylamino)-3-cyclohexyl-1-oxopropan-2-yl]amino]hexanoic acid.

What is the SMILES notation for 6-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-[(2S)-1-(butoxycarbonylamino)-3-cyclohexyl-1-oxopropan-2-yl]amino]hexanoic acid?

The canonical SMILES for 6-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-[(2S)-1-(butoxycarbonylamino)-3-cyclohexyl-1-oxopropan-2-yl]amino]hexanoic acid is CCCCOC(=O)NC(=O)[C@H](CC1CCCCC1)N(CCCCCC(=O)O)C(=O)CNC(=O)[C@@H](CCSC)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C.

What is the InChIKey of 6-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-[(2S)-1-(butoxycarbonylamino)-3-cyclohexyl-1-oxopropan-2-yl]amino]hexanoic acid?

The InChIKey is LSPWRSROCOTVDP-QAXCHELISA-N. The full InChI is InChI=1S/C38H61N5O9S/c1-5-6-18-52-38(51)42-37(50)32(22-27-13-9-7-10-14-27)43(17-12-8-11-15-34(46)47)33(45)24-40-36(49)31(16-19-53-4)41-35(48)30(39)23-29-25(2)20-28(44)21-26(29)3/h20-21,27,30-32,44H,5-19,22-24,39H2,1-4H3,(H,40,49)(H,41,48)(H,46,47)(H,42,50,51)/t30-,31+,32-/m0/s1.

What are the key properties of 6-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-[(2S)-1-(butoxycarbonylamino)-3-cyclohexyl-1-oxopropan-2-yl]amino]hexanoic acid?

6-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-[(2S)-1-(butoxycarbonylamino)-3-cyclohexyl-1-oxopropan-2-yl]amino]hexanoic acid has a molecular weight of 764.00 g/mol, XLogP of 4.10, 23 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]-[(2S)-1-(butoxycarbonylamino)-3-cyclohexyl-1-oxopropan-2-yl]amino]hexanoic acid is sourced from PubChem (CID 70402845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).