(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[[(E,3S)-4-hydroxy-6-(1,3-thiazol-2-yl)hex-5-en-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

C41H65N7O11S — CID 101346675

About (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[[(E,3S)-4-hydroxy-6-(1,3-thiazol-2-yl)hex-5-en-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[[(E,3S)-4-hydroxy-6-(1,3-thiazol-2-yl)hex-5-en-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 101346675) has the molecular formula C41H65N7O11S and a molecular weight of 864.08 g/mol. Its IUPAC name is (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[[(E,3S)-4-hydroxy-6-(1,3-thiazol-2-yl)hex-5-en-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[[(E,3S)-4-hydroxy-6-(1,3-thiazol-2-yl)hex-5-en-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 101346675
• Molecular Formula: C41H65N7O11S
• Molecular Weight: 864.08 g/mol
• Exact Mass: 863.45
• IUPAC Name: (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[[(E,3S)-4-hydroxy-6-(1,3-thiazol-2-yl)hex-5-en-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(O)/C=C/c1nccs1
• InChI: InChI=1S/C41H65N7O11S/c1-7-24(5)36(41(59)47-30(21-26-12-10-9-11-13-26)38(56)44-27(8-2)32(50)15-16-33-42-18-19-60-33)48-40(58)29(20-23(3)4)46-37(55)28(14-17-34(51)52)45-39(57)31(22-35(53)54)43-25(6)49/h15-16,18-19,23-24,26-32,36,50H,7-14,17,20-22H2,1-6H3,(H,43,49)(H,44,56)(H,45,57)(H,46,55)(H,47,59)(H,48,58)(H,51,52)(H,53,54)/b16-15+/t24-,27-,28+,29-,30-,31-,32?,36-/m0/s1
• InChIKey: PVUFYWAEEJAXMM-SLZLKWISSA-N
• XLogP: 2.26
• TPSA: 282.32 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 26
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	864.08
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[[(E,3S)-4-hydroxy-6-(1,3-thiazol-2-yl)hex-5-en-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[[(E,3S)-4-hydroxy-6-(1,3-thiazol-2-yl)hex-5-en-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (CID 101346675) is (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[[(E,3S)-4-hydroxy-6-(1,3-thiazol-2-yl)hex-5-en-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[[(E,3S)-4-hydroxy-6-(1,3-thiazol-2-yl)hex-5-en-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[[(E,3S)-4-hydroxy-6-(1,3-thiazol-2-yl)hex-5-en-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is CC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(O)/C=C/c1nccs1.

What is the InChIKey of (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[[(E,3S)-4-hydroxy-6-(1,3-thiazol-2-yl)hex-5-en-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is PVUFYWAEEJAXMM-SLZLKWISSA-N. The full InChI is InChI=1S/C41H65N7O11S/c1-7-24(5)36(41(59)47-30(21-26-12-10-9-11-13-26)38(56)44-27(8-2)32(50)15-16-33-42-18-19-60-33)48-40(58)29(20-23(3)4)46-37(55)28(14-17-34(51)52)45-39(57)31(22-35(53)54)43-25(6)49/h15-16,18-19,23-24,26-32,36,50H,7-14,17,20-22H2,1-6H3,(H,43,49)(H,44,56)(H,45,57)(H,46,55)(H,47,59)(H,48,58)(H,51,52)(H,53,54)/b16-15+/t24-,27-,28+,29-,30-,31-,32?,36-/m0/s1.

What are the key properties of (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[[(E,3S)-4-hydroxy-6-(1,3-thiazol-2-yl)hex-5-en-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[[(E,3S)-4-hydroxy-6-(1,3-thiazol-2-yl)hex-5-en-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 864.08 g/mol, XLogP of 2.26, 26 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[[(E,3S)-4-hydroxy-6-(1,3-thiazol-2-yl)hex-5-en-3-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 101346675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).