(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,3,6-trimethylphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide

C38H56N8O8 — CID 10417622

About (2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,3,6-trimethylphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide

(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,3,6-trimethylphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide (PubChem CID 10417622) has the molecular formula C38H56N8O8 and a molecular weight of 752.91 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,3,6-trimethylphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,3,6-trimethylphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide
• PubChem CID: 10417622
• Molecular Formula: C38H56N8O8
• Molecular Weight: 752.91 g/mol
• Exact Mass: 752.42
• IUPAC Name: (2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,3,6-trimethylphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide
• SMILES: Cc1cc(O)c(C)c(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C)C(C)C
• InChI: InChI=1S/C38H56N8O8/c1-19(2)32(37(53)41-17-30(40)48)46-38(54)33(20(3)4)45-31(49)18-42-36(52)28(15-25-12-10-9-11-13-25)44-34(50)24(8)43-35(51)27(39)16-26-21(5)14-29(47)23(7)22(26)6/h9-14,19-20,24,27-28,32-33,47H,15-18,39H2,1-8H3,(H2,40,48)(H,41,53)(H,42,52)(H,43,51)(H,44,50)(H,45,49)(H,46,54)/t24-,27+,28+,32+,33+/m1/s1
• InChIKey: XCLYYSIYWGACOQ-AEHSYGKESA-N
• XLogP: -0.58
• TPSA: 263.94 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.91
LogP ≤ 5	-0.58
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,3,6-trimethylphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide?

The IUPAC name of (2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,3,6-trimethylphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide (CID 10417622) is (2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,3,6-trimethylphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide.

What is the SMILES notation for (2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,3,6-trimethylphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide?

The canonical SMILES for (2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,3,6-trimethylphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide is Cc1cc(O)c(C)c(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C)C(C)C.

What is the InChIKey of (2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,3,6-trimethylphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide?

The InChIKey is XCLYYSIYWGACOQ-AEHSYGKESA-N. The full InChI is InChI=1S/C38H56N8O8/c1-19(2)32(37(53)41-17-30(40)48)46-38(54)33(20(3)4)45-31(49)18-42-36(52)28(15-25-12-10-9-11-13-25)44-34(50)24(8)43-35(51)27(39)16-26-21(5)14-29(47)23(7)22(26)6/h9-14,19-20,24,27-28,32-33,47H,15-18,39H2,1-8H3,(H2,40,48)(H,41,53)(H,42,52)(H,43,51)(H,44,50)(H,45,49)(H,46,54)/t24-,27+,28+,32+,33+/m1/s1.

What are the key properties of (2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,3,6-trimethylphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide?

(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,3,6-trimethylphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide has a molecular weight of 752.91 g/mol, XLogP of -0.58, 19 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,3,6-trimethylphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide is sourced from PubChem (CID 10417622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).