(2S)-2-[[(2S)-2-[[2-[[(2S)-2-(hexadecanoylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-[2-methyl-1-(methylamino)-1-oxopropan-2-yl]pentanediamide

C42H71N7O8S — CID 118438568

About (2S)-2-[[(2S)-2-[[2-[[(2S)-2-(hexadecanoylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-[2-methyl-1-(methylamino)-1-oxopropan-2-yl]pentanediamide

(2S)-2-[[(2S)-2-[[2-[[(2S)-2-(hexadecanoylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-[2-methyl-1-(methylamino)-1-oxopropan-2-yl]pentanediamide (PubChem CID 118438568) has the molecular formula C42H71N7O8S and a molecular weight of 834.14 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-[[(2S)-2-(hexadecanoylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-[2-methyl-1-(methylamino)-1-oxopropan-2-yl]pentanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[2-[[(2S)-2-(hexadecanoylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-[2-methyl-1-(methylamino)-1-oxopropan-2-yl]pentanediamide
• PubChem CID: 118438568
• Molecular Formula: C42H71N7O8S
• Molecular Weight: 834.14 g/mol
• Exact Mass: 833.51
• IUPAC Name: (2S)-2-[[(2S)-2-[[2-[[(2S)-2-(hexadecanoylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-[2-methyl-1-(methylamino)-1-oxopropan-2-yl]pentanediamide
• SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(C)C(=O)NC
• InChI: InChI=1S/C42H71N7O8S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-36(52)46-33(26-27-58-5)38(54)45-29-37(53)47-34(28-30-20-22-31(50)23-21-30)39(55)48-32(24-25-35(43)51)40(56)49-42(2,3)41(57)44-4/h20-23,32-34,50H,6-19,24-29H2,1-5H3,(H2,43,51)(H,44,57)(H,45,54)(H,46,52)(H,47,53)(H,48,55)(H,49,56)/t32-,33-,34-/m0/s1
• InChIKey: XOCJSIDUQKHETR-AFEGWXKPSA-N
• XLogP: 3.65
• TPSA: 237.92 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 32
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.14
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[2-[[(2S)-2-(hexadecanoylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-[2-methyl-1-(methylamino)-1-oxopropan-2-yl]pentanediamide?

The IUPAC name of (2S)-2-[[(2S)-2-[[2-[[(2S)-2-(hexadecanoylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-[2-methyl-1-(methylamino)-1-oxopropan-2-yl]pentanediamide (CID 118438568) is (2S)-2-[[(2S)-2-[[2-[[(2S)-2-(hexadecanoylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-[2-methyl-1-(methylamino)-1-oxopropan-2-yl]pentanediamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[2-[[(2S)-2-(hexadecanoylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-[2-methyl-1-(methylamino)-1-oxopropan-2-yl]pentanediamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[[2-[[(2S)-2-(hexadecanoylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-[2-methyl-1-(methylamino)-1-oxopropan-2-yl]pentanediamide is CCCCCCCCCCCCCCCC(=O)N[C@@H](CCSC)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(C)C(=O)NC.

What is the InChIKey of (2S)-2-[[(2S)-2-[[2-[[(2S)-2-(hexadecanoylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-[2-methyl-1-(methylamino)-1-oxopropan-2-yl]pentanediamide?

The InChIKey is XOCJSIDUQKHETR-AFEGWXKPSA-N. The full InChI is InChI=1S/C42H71N7O8S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-36(52)46-33(26-27-58-5)38(54)45-29-37(53)47-34(28-30-20-22-31(50)23-21-30)39(55)48-32(24-25-35(43)51)40(56)49-42(2,3)41(57)44-4/h20-23,32-34,50H,6-19,24-29H2,1-5H3,(H2,43,51)(H,44,57)(H,45,54)(H,46,52)(H,47,53)(H,48,55)(H,49,56)/t32-,33-,34-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[2-[[(2S)-2-(hexadecanoylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-[2-methyl-1-(methylamino)-1-oxopropan-2-yl]pentanediamide?

(2S)-2-[[(2S)-2-[[2-[[(2S)-2-(hexadecanoylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-[2-methyl-1-(methylamino)-1-oxopropan-2-yl]pentanediamide has a molecular weight of 834.14 g/mol, XLogP of 3.65, 32 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[2-[[(2S)-2-(hexadecanoylamino)-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-[2-methyl-1-(methylamino)-1-oxopropan-2-yl]pentanediamide is sourced from PubChem (CID 118438568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).