(2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2-methylphenyl)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

C36H52N8O8 — CID 10417463

About (2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2-methylphenyl)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-methylphenyl)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 10417463) has the molecular formula C36H52N8O8 and a molecular weight of 724.86 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2-methylphenyl)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-methylphenyl)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: 10417463
• Molecular Formula: C36H52N8O8
• Molecular Weight: 724.86 g/mol
• Exact Mass: 724.39
• IUPAC Name: (2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2-methylphenyl)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)ccc1C[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/C36H52N8O8/c1-19(2)30(35(51)39-17-28(38)46)44-36(52)31(20(3)4)43-29(47)18-40-34(50)27(15-23-10-8-7-9-11-23)42-32(48)22(6)41-33(49)26(37)16-24-12-13-25(45)14-21(24)5/h7-14,19-20,22,26-27,30-31,45H,15-18,37H2,1-6H3,(H2,38,46)(H,39,51)(H,40,50)(H,41,49)(H,42,48)(H,43,47)(H,44,52)/t22-,26+,27+,30+,31+/m1/s1
• InChIKey: ZFEORTKAEGDOEV-DVVSRRJBSA-N
• XLogP: -1.20
• TPSA: 263.94 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.86
LogP ≤ 5	-1.20
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-methylphenyl)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-methylphenyl)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 10417463) is (2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2-methylphenyl)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-methylphenyl)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-methylphenyl)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)ccc1C[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-methylphenyl)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 ZFEORTKAEGDOEV-DVVSRRJBSA-N. The full InChI is InChI=1S/C36H52N8O8/c1-19(2)30(35(51)39-17-28(38)46)44-36(52)31(20(3)4)43-29(47)18-40-34(50)27(15-23-10-8-7-9-11-23)42-32(48)22(6)41-33(49)26(37)16-24-12-13-25(45)14-21(24)5/h7-14,19-20,22,26-27,30-31,45H,15-18,37H2,1-6H3,(H2,38,46)(H,39,51)(H,40,50)(H,41,49)(H,42,48)(H,43,47)(H,44,52)/t22-,26+,27+,30+,31+/m1/s1.

What are the key properties of (2S)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2-methylphenyl)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-methylphenyl)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 724.86 g/mol, XLogP of -1.20, 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-methylphenyl)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 10417463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).