[(2S)-2-[[(2S)-2-[[(2S)-2-[[3-(dipropylcarbamoyl)benzoyl]amino]-3-phenylpropyl]amino]propanoyl]amino]-1-hydroxy-3-methylbutylidene]-(2-methylpropyl)azanium

C35H54N5O4+ — CID 142262746

About [(2S)-2-[[(2S)-2-[[(2S)-2-[[3-(dipropylcarbamoyl)benzoyl]amino]-3-phenylpropyl]amino]propanoyl]amino]-1-hydroxy-3-methylbutylidene]-(2-methylpropyl)azanium

[(2S)-2-[[(2S)-2-[[(2S)-2-[[3-(dipropylcarbamoyl)benzoyl]amino]-3-phenylpropyl]amino]propanoyl]amino]-1-hydroxy-3-methylbutylidene]-(2-methylpropyl)azanium (PubChem CID 142262746) has the molecular formula C35H54N5O4+ and a molecular weight of 608.85 g/mol. Its IUPAC name is [(2S)-2-[[(2S)-2-[[(2S)-2-[[3-(dipropylcarbamoyl)benzoyl]amino]-3-phenylpropyl]amino]propanoyl]amino]-1-hydroxy-3-methylbutylidene]-(2-methylpropyl)azanium.

Molecular Properties

• Compound Name: [(2S)-2-[[(2S)-2-[[(2S)-2-[[3-(dipropylcarbamoyl)benzoyl]amino]-3-phenylpropyl]amino]propanoyl]amino]-1-hydroxy-3-methylbutylidene]-(2-methylpropyl)azanium
• PubChem CID: 142262746
• Molecular Formula: C35H54N5O4+
• Molecular Weight: 608.85 g/mol
• Exact Mass: 608.42
• IUPAC Name: [(2S)-2-[[(2S)-2-[[(2S)-2-[[3-(dipropylcarbamoyl)benzoyl]amino]-3-phenylpropyl]amino]propanoyl]amino]-1-hydroxy-3-methylbutylidene]-(2-methylpropyl)azanium
• SMILES: CCCN(CCC)C(=O)c1cccc(C(=O)N[C@H](CN[C@@H](C)C(=O)N[C@H](/C(O)=[NH+]/CC(C)C)C(C)C)Cc2ccccc2)c1
• InChI: InChI=1S/C35H53N5O4/c1-8-18-40(19-9-2)35(44)29-17-13-16-28(21-29)33(42)38-30(20-27-14-11-10-12-15-27)23-36-26(7)32(41)39-31(25(5)6)34(43)37-22-24(3)4/h10-17,21,24-26,30-31,36H,8-9,18-20,22-23H2,1-7H3,(H,37,43)(H,38,42)(H,39,41)/p+1/t26-,30-,31-/m0/s1
• InChIKey: GGLRBZWDZQTZTO-JOYXZSCHSA-O
• XLogP: 3.10
• TPSA: 124.74 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 4
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.85
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(2S)-2-[[(2S)-2-[[3-(dipropylcarbamoyl)benzoyl]amino]-3-phenylpropyl]amino]propanoyl]amino]-1-hydroxy-3-methylbutylidene]-(2-methylpropyl)azanium?

The IUPAC name of [(2S)-2-[[(2S)-2-[[(2S)-2-[[3-(dipropylcarbamoyl)benzoyl]amino]-3-phenylpropyl]amino]propanoyl]amino]-1-hydroxy-3-methylbutylidene]-(2-methylpropyl)azanium (CID 142262746) is [(2S)-2-[[(2S)-2-[[(2S)-2-[[3-(dipropylcarbamoyl)benzoyl]amino]-3-phenylpropyl]amino]propanoyl]amino]-1-hydroxy-3-methylbutylidene]-(2-methylpropyl)azanium.

What is the SMILES notation for [(2S)-2-[[(2S)-2-[[(2S)-2-[[3-(dipropylcarbamoyl)benzoyl]amino]-3-phenylpropyl]amino]propanoyl]amino]-1-hydroxy-3-methylbutylidene]-(2-methylpropyl)azanium?

The canonical SMILES for [(2S)-2-[[(2S)-2-[[(2S)-2-[[3-(dipropylcarbamoyl)benzoyl]amino]-3-phenylpropyl]amino]propanoyl]amino]-1-hydroxy-3-methylbutylidene]-(2-methylpropyl)azanium is CCCN(CCC)C(=O)c1cccc(C(=O)N[C@H](CN[C@@H](C)C(=O)N[C@H](/C(O)=[NH+]/CC(C)C)C(C)C)Cc2ccccc2)c1.

What is the InChIKey of [(2S)-2-[[(2S)-2-[[(2S)-2-[[3-(dipropylcarbamoyl)benzoyl]amino]-3-phenylpropyl]amino]propanoyl]amino]-1-hydroxy-3-methylbutylidene]-(2-methylpropyl)azanium?

The InChIKey is GGLRBZWDZQTZTO-JOYXZSCHSA-O. The full InChI is InChI=1S/C35H53N5O4/c1-8-18-40(19-9-2)35(44)29-17-13-16-28(21-29)33(42)38-30(20-27-14-11-10-12-15-27)23-36-26(7)32(41)39-31(25(5)6)34(43)37-22-24(3)4/h10-17,21,24-26,30-31,36H,8-9,18-20,22-23H2,1-7H3,(H,37,43)(H,38,42)(H,39,41)/p+1/t26-,30-,31-/m0/s1.

What are the key properties of [(2S)-2-[[(2S)-2-[[(2S)-2-[[3-(dipropylcarbamoyl)benzoyl]amino]-3-phenylpropyl]amino]propanoyl]amino]-1-hydroxy-3-methylbutylidene]-(2-methylpropyl)azanium?

[(2S)-2-[[(2S)-2-[[(2S)-2-[[3-(dipropylcarbamoyl)benzoyl]amino]-3-phenylpropyl]amino]propanoyl]amino]-1-hydroxy-3-methylbutylidene]-(2-methylpropyl)azanium has a molecular weight of 608.85 g/mol, XLogP of 3.10, 18 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[[(2S)-2-[[(2S)-2-[[3-(dipropylcarbamoyl)benzoyl]amino]-3-phenylpropyl]amino]propanoyl]amino]-1-hydroxy-3-methylbutylidene]-(2-methylpropyl)azanium is sourced from PubChem (CID 142262746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).