butyl (3S)-3-[[(2S)-3-methyl-2-[methyl-[(2S)-2-[methyl-[(2S)-2-[[(2S,3S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoate

C44H72N6O9 — CID 162703980

About butyl (3S)-3-[[(2S)-3-methyl-2-[methyl-[(2S)-2-[methyl-[(2S)-2-[[(2S,3S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoate

butyl (3S)-3-[[(2S)-3-methyl-2-[methyl-[(2S)-2-[methyl-[(2S)-2-[[(2S,3S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoate (PubChem CID 162703980) has the molecular formula C44H72N6O9 and a molecular weight of 829.09 g/mol. Its IUPAC name is butyl (3S)-3-[[(2S)-3-methyl-2-[methyl-[(2S)-2-[methyl-[(2S)-2-[[(2S,3S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoate.

Molecular Properties

• Compound Name: butyl (3S)-3-[[(2S)-3-methyl-2-[methyl-[(2S)-2-[methyl-[(2S)-2-[[(2S,3S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoate
• PubChem CID: 162703980
• Molecular Formula: C44H72N6O9
• Molecular Weight: 829.09 g/mol
• Exact Mass: 828.54
• IUPAC Name: butyl (3S)-3-[[(2S)-3-methyl-2-[methyl-[(2S)-2-[methyl-[(2S)-2-[[(2S,3S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoate
• SMILES: CCCCOC(=O)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)OC(C)(C)C)C(=O)N1CCCCC1
• InChI: InChI=1S/C44H72N6O9/c1-13-15-26-58-35(51)28-33(41(55)50-24-20-17-21-25-50)46-38(52)36(29(3)4)48(11)42(56)34(27-32-22-18-16-19-23-32)47(10)40(54)31(6)45-39(53)37(30(5)14-2)49(12)43(57)59-44(7,8)9/h16,18-19,22-23,29-31,33-34,36-37H,13-15,17,20-21,24-28H2,1-12H3,(H,45,53)(H,46,52)/t30-,31-,33-,34-,36-,37-/m0/s1
• InChIKey: DXUWAAJAJBGLDG-CIHQFXQPSA-N
• XLogP: 4.56
• TPSA: 174.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	829.09
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl (3S)-3-[[(2S)-3-methyl-2-[methyl-[(2S)-2-[methyl-[(2S)-2-[[(2S,3S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoate?

The IUPAC name of butyl (3S)-3-[[(2S)-3-methyl-2-[methyl-[(2S)-2-[methyl-[(2S)-2-[[(2S,3S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoate (CID 162703980) is butyl (3S)-3-[[(2S)-3-methyl-2-[methyl-[(2S)-2-[methyl-[(2S)-2-[[(2S,3S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoate.

What is the SMILES notation for butyl (3S)-3-[[(2S)-3-methyl-2-[methyl-[(2S)-2-[methyl-[(2S)-2-[[(2S,3S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoate?

The canonical SMILES for butyl (3S)-3-[[(2S)-3-methyl-2-[methyl-[(2S)-2-[methyl-[(2S)-2-[[(2S,3S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoate is CCCCOC(=O)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)OC(C)(C)C)C(=O)N1CCCCC1.

What is the InChIKey of butyl (3S)-3-[[(2S)-3-methyl-2-[methyl-[(2S)-2-[methyl-[(2S)-2-[[(2S,3S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoate?

The InChIKey is DXUWAAJAJBGLDG-CIHQFXQPSA-N. The full InChI is InChI=1S/C44H72N6O9/c1-13-15-26-58-35(51)28-33(41(55)50-24-20-17-21-25-50)46-38(52)36(29(3)4)48(11)42(56)34(27-32-22-18-16-19-23-32)47(10)40(54)31(6)45-39(53)37(30(5)14-2)49(12)43(57)59-44(7,8)9/h16,18-19,22-23,29-31,33-34,36-37H,13-15,17,20-21,24-28H2,1-12H3,(H,45,53)(H,46,52)/t30-,31-,33-,34-,36-,37-/m0/s1.

What are the key properties of butyl (3S)-3-[[(2S)-3-methyl-2-[methyl-[(2S)-2-[methyl-[(2S)-2-[[(2S,3S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoate?

butyl (3S)-3-[[(2S)-3-methyl-2-[methyl-[(2S)-2-[methyl-[(2S)-2-[[(2S,3S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoate has a molecular weight of 829.09 g/mol, XLogP of 4.56, 20 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for butyl (3S)-3-[[(2S)-3-methyl-2-[methyl-[(2S)-2-[methyl-[(2S)-2-[[(2S,3S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-4-oxo-4-piperidin-1-ylbutanoate is sourced from PubChem (CID 162703980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).