benzyl (2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]butanoate;methanol;(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]butanoic acid

C44H78N4O11 — CID 159301489

About benzyl (2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]butanoate;methanol;(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]butanoic acid

benzyl (2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]butanoate;methanol;(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]butanoic acid (PubChem CID 159301489) has the molecular formula C44H78N4O11 and a molecular weight of 839.12 g/mol. Its IUPAC name is benzyl (2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]butanoate;methanol;(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]butanoic acid.

Molecular Properties

• Compound Name: benzyl (2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]butanoate;methanol;(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]butanoic acid
• PubChem CID: 159301489
• Molecular Formula: C44H78N4O11
• Molecular Weight: 839.12 g/mol
• Exact Mass: 838.57
• IUPAC Name: benzyl (2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]butanoate;methanol;(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]butanoic acid
• SMILES: CC(C)C[C@@H](C(=O)N(C)[C@H](C(=O)O)C(C)C)N(C)C(=O)OC(C)(C)C.CC(C)C[C@@H](C(=O)N(C)[C@H](C(=O)OCc1ccccc1)C(C)C)N(C)C(=O)OC(C)(C)C.CO
• InChI: InChI=1S/C25H40N2O5.C18H34N2O5.CH4O/c1-17(2)15-20(26(8)24(30)32-25(5,6)7)22(28)27(9)21(18(3)4)23(29)31-16-19-13-11-10-12-14-19;1-11(2)10-13(19(8)17(24)25-18(5,6)7)15(21)20(9)14(12(3)4)16(22)23;1-2/h10-14,17-18,20-21H,15-16H2,1-9H3;11-14H,10H2,1-9H3,(H,22,23);2H,1H3/t20-,21-;13-,14-;/m00./s1
• InChIKey: LBJVXGKFJUBHRY-XAGHKAMWSA-N
• XLogP: 6.94
• TPSA: 183.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.12
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]butanoate;methanol;(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]butanoic acid?

The IUPAC name of benzyl (2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]butanoate;methanol;(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]butanoic acid (CID 159301489) is benzyl (2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]butanoate;methanol;(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]butanoic acid.

What is the SMILES notation for benzyl (2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]butanoate;methanol;(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]butanoic acid?

The canonical SMILES for benzyl (2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]butanoate;methanol;(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]butanoic acid is CC(C)C[C@@H](C(=O)N(C)[C@H](C(=O)O)C(C)C)N(C)C(=O)OC(C)(C)C.CC(C)C[C@@H](C(=O)N(C)[C@H](C(=O)OCc1ccccc1)C(C)C)N(C)C(=O)OC(C)(C)C.CO.

What is the InChIKey of benzyl (2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]butanoate;methanol;(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]butanoic acid?

The InChIKey is LBJVXGKFJUBHRY-XAGHKAMWSA-N. The full InChI is InChI=1S/C25H40N2O5.C18H34N2O5.CH4O/c1-17(2)15-20(26(8)24(30)32-25(5,6)7)22(28)27(9)21(18(3)4)23(29)31-16-19-13-11-10-12-14-19;1-11(2)10-13(19(8)17(24)25-18(5,6)7)15(21)20(9)14(12(3)4)16(22)23;1-2/h10-14,17-18,20-21H,15-16H2,1-9H3;11-14H,10H2,1-9H3,(H,22,23);2H,1H3/t20-,21-;13-,14-;/m00./s1.

What are the key properties of benzyl (2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]butanoate;methanol;(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]butanoic acid?

benzyl (2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]butanoate;methanol;(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]butanoic acid has a molecular weight of 839.12 g/mol, XLogP of 6.94, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]butanoate;methanol;(2S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]butanoic acid is sourced from PubChem (CID 159301489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).