4-[[(2S)-1-[[(2R)-1-(N-[1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]anilino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C40H64N6O10 — CID 54318638

About 4-[[(2S)-1-[[(2R)-1-(N-[1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]anilino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

4-[[(2S)-1-[[(2R)-1-(N-[1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]anilino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 54318638) has the molecular formula C40H64N6O10 and a molecular weight of 788.98 g/mol. Its IUPAC name is 4-[[(2S)-1-[[(2R)-1-(N-[1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]anilino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(2S)-1-[[(2R)-1-(N-[1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]anilino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 54318638
• Molecular Formula: C40H64N6O10
• Molecular Weight: 788.98 g/mol
• Exact Mass: 788.47
• IUPAC Name: 4-[[(2S)-1-[[(2R)-1-(N-[1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]anilino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)C(C)(C)N(C(=O)[C@H](NC(=O)[C@H](CO)NC(=O)CCC(=O)O)C(C)C)c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C40H64N6O10/c1-11-12-16-26(22-47)41-34(52)28(21-24(2)3)43-36(54)33(39(6,7)8)45-38(56)40(9,10)46(27-17-14-13-15-18-27)37(55)32(25(4)5)44-35(53)29(23-48)42-30(49)19-20-31(50)51/h13-15,17-18,22,24-26,28-29,32-33,48H,11-12,16,19-21,23H2,1-10H3,(H,41,52)(H,42,49)(H,43,54)(H,44,53)(H,45,56)(H,50,51)/t26-,28-,29-,32+,33+/m0/s1
• InChIKey: SQAOCDHAFRKWDA-PYIPBNETSA-N
• XLogP: 2.22
• TPSA: 240.41 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.98
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-[[(2R)-1-(N-[1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]anilino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-[[(2S)-1-[[(2R)-1-(N-[1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]anilino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 54318638) is 4-[[(2S)-1-[[(2R)-1-(N-[1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]anilino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[(2S)-1-[[(2R)-1-(N-[1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]anilino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[(2S)-1-[[(2R)-1-(N-[1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]anilino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)C(C)(C)N(C(=O)[C@H](NC(=O)[C@H](CO)NC(=O)CCC(=O)O)C(C)C)c1ccccc1)C(C)(C)C.

What is the InChIKey of 4-[[(2S)-1-[[(2R)-1-(N-[1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]anilino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is SQAOCDHAFRKWDA-PYIPBNETSA-N. The full InChI is InChI=1S/C40H64N6O10/c1-11-12-16-26(22-47)41-34(52)28(21-24(2)3)43-36(54)33(39(6,7)8)45-38(56)40(9,10)46(27-17-14-13-15-18-27)37(55)32(25(4)5)44-35(53)29(23-48)42-30(49)19-20-31(50)51/h13-15,17-18,22,24-26,28-29,32-33,48H,11-12,16,19-21,23H2,1-10H3,(H,41,52)(H,42,49)(H,43,54)(H,44,53)(H,45,56)(H,50,51)/t26-,28-,29-,32+,33+/m0/s1.

What are the key properties of 4-[[(2S)-1-[[(2R)-1-(N-[1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]anilino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

4-[[(2S)-1-[[(2R)-1-(N-[1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]anilino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 788.98 g/mol, XLogP of 2.22, 23 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S)-1-[[(2R)-1-(N-[1-[[(2S)-3,3-dimethyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]anilino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 54318638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).