(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoic acid

C42H64N6O8 — CID 166738561

About (2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoic acid

(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 166738561) has the molecular formula C42H64N6O8 and a molecular weight of 781.01 g/mol. Its IUPAC name is (2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoic acid
• PubChem CID: 166738561
• Molecular Formula: C42H64N6O8
• Molecular Weight: 781.01 g/mol
• Exact Mass: 780.48
• IUPAC Name: (2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoic acid
• SMILES: CCN(CC)CCCCC(NC(=O)C(CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N[C@@H](CO)C(=O)O
• InChI: InChI=1S/C42H64N6O8/c1-9-48(10-2)23-15-14-18-32(38(52)47-35(26-49)41(55)56)44-40(54)33(24-27(3)4)45-36(50)28(5)43-39(53)34(25-29-16-12-11-13-17-29)46-37(51)30-19-21-31(22-20-30)42(6,7)8/h11-13,16-17,19-22,27-28,32-35,49H,9-10,14-15,18,23-26H2,1-8H3,(H,43,53)(H,44,54)(H,45,50)(H,46,51)(H,47,52)(H,55,56)/t28-,32?,33?,34-,35-/m0/s1
• InChIKey: PBCHJNMDDNVDMG-PGYKJJMRSA-N
• XLogP: 2.92
• TPSA: 206.27 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.01
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoic acid?

The IUPAC name of (2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoic acid (CID 166738561) is (2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoic acid.

What is the SMILES notation for (2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoic acid?

The canonical SMILES for (2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoic acid is CCN(CC)CCCCC(NC(=O)C(CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N[C@@H](CO)C(=O)O.

What is the InChIKey of (2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoic acid?

The InChIKey is PBCHJNMDDNVDMG-PGYKJJMRSA-N. The full InChI is InChI=1S/C42H64N6O8/c1-9-48(10-2)23-15-14-18-32(38(52)47-35(26-49)41(55)56)44-40(54)33(24-27(3)4)45-36(50)28(5)43-39(53)34(25-29-16-12-11-13-17-29)46-37(51)30-19-21-31(22-20-30)42(6,7)8/h11-13,16-17,19-22,27-28,32-35,49H,9-10,14-15,18,23-26H2,1-8H3,(H,43,53)(H,44,54)(H,45,50)(H,46,51)(H,47,52)(H,55,56)/t28-,32?,33?,34-,35-/m0/s1.

What are the key properties of (2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoic acid?

(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 781.01 g/mol, XLogP of 2.92, 23 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 166738561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).