(3S)-3-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)butanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

C40H58N8O10 — CID 10605407

About (3S)-3-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)butanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)butanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 10605407) has the molecular formula C40H58N8O10 and a molecular weight of 810.95 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)butanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)butanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 10605407
• Molecular Formula: C40H58N8O10
• Molecular Weight: 810.95 g/mol
• Exact Mass: 810.43
• IUPAC Name: (3S)-3-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)butanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
• SMILES: Cc1cc(O)cc(C)c1[C@@H](C)[C@H](N)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C)C(C)C
• InChI: InChI=1S/C40H58N8O10/c1-19(2)33(39(57)43-18-29(41)50)48-40(58)34(20(3)4)47-37(55)28(17-30(51)52)46-36(54)27(16-25-12-10-9-11-13-25)45-35(53)24(8)44-38(56)32(42)23(7)31-21(5)14-26(49)15-22(31)6/h9-15,19-20,23-24,27-28,32-34,49H,16-18,42H2,1-8H3,(H2,41,50)(H,43,57)(H,44,56)(H,45,53)(H,46,54)(H,47,55)(H,48,58)(H,51,52)/t23-,24-,27+,28+,32+,33+,34+/m1/s1
• InChIKey: BRUXMHJPZAHHIV-QRHQBBGKSA-N
• XLogP: -0.49
• TPSA: 301.24 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.95
LogP ≤ 5	-0.49
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)butanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)butanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (CID 10605407) is (3S)-3-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)butanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)butanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)butanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is Cc1cc(O)cc(C)c1[C@@H](C)[C@H](N)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=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 (3S)-3-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)butanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is BRUXMHJPZAHHIV-QRHQBBGKSA-N. The full InChI is InChI=1S/C40H58N8O10/c1-19(2)33(39(57)43-18-29(41)50)48-40(58)34(20(3)4)47-37(55)28(17-30(51)52)46-36(54)27(16-25-12-10-9-11-13-25)45-35(53)24(8)44-38(56)32(42)23(7)31-21(5)14-26(49)15-22(31)6/h9-15,19-20,23-24,27-28,32-34,49H,16-18,42H2,1-8H3,(H2,41,50)(H,43,57)(H,44,56)(H,45,53)(H,46,54)(H,47,55)(H,48,58)(H,51,52)/t23-,24-,27+,28+,32+,33+,34+/m1/s1.

What are the key properties of (3S)-3-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)butanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?

(3S)-3-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)butanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 810.95 g/mol, XLogP of -0.49, 21 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)butanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 10605407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).