(2S)-2-[[(2S)-2-(hexanoylamino)-3-methylbutanoyl]amino]-N-[(3S,4S)-3-hydroxy-2,6-dimethylheptan-4-yl]-N',N'-dimethylpentanediamide

C27H52N4O5 — CID 137350125

About (2S)-2-[[(2S)-2-(hexanoylamino)-3-methylbutanoyl]amino]-N-[(3S,4S)-3-hydroxy-2,6-dimethylheptan-4-yl]-N',N'-dimethylpentanediamide

(2S)-2-[[(2S)-2-(hexanoylamino)-3-methylbutanoyl]amino]-N-[(3S,4S)-3-hydroxy-2,6-dimethylheptan-4-yl]-N',N'-dimethylpentanediamide (PubChem CID 137350125) has the molecular formula C27H52N4O5 and a molecular weight of 512.74 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(hexanoylamino)-3-methylbutanoyl]amino]-N-[(3S,4S)-3-hydroxy-2,6-dimethylheptan-4-yl]-N',N'-dimethylpentanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-(hexanoylamino)-3-methylbutanoyl]amino]-N-[(3S,4S)-3-hydroxy-2,6-dimethylheptan-4-yl]-N',N'-dimethylpentanediamide
• PubChem CID: 137350125
• Molecular Formula: C27H52N4O5
• Molecular Weight: 512.74 g/mol
• Exact Mass: 512.39
• IUPAC Name: (2S)-2-[[(2S)-2-(hexanoylamino)-3-methylbutanoyl]amino]-N-[(3S,4S)-3-hydroxy-2,6-dimethylheptan-4-yl]-N',N'-dimethylpentanediamide
• SMILES: CCCCCC(=O)N[C@H](C(=O)N[C@@H](CCC(=O)N(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)C(C)C)C(C)C
• InChI: InChI=1S/C27H52N4O5/c1-10-11-12-13-22(32)30-24(18(4)5)27(36)28-20(14-15-23(33)31(8)9)26(35)29-21(16-17(2)3)25(34)19(6)7/h17-21,24-25,34H,10-16H2,1-9H3,(H,28,36)(H,29,35)(H,30,32)/t20-,21-,24-,25-/m0/s1
• InChIKey: NHNWMUWCUHYJIR-NBMBROAQSA-N
• XLogP: 2.61
• TPSA: 127.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.74
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-(hexanoylamino)-3-methylbutanoyl]amino]-N-[(3S,4S)-3-hydroxy-2,6-dimethylheptan-4-yl]-N',N'-dimethylpentanediamide?

The IUPAC name of (2S)-2-[[(2S)-2-(hexanoylamino)-3-methylbutanoyl]amino]-N-[(3S,4S)-3-hydroxy-2,6-dimethylheptan-4-yl]-N',N'-dimethylpentanediamide (CID 137350125) is (2S)-2-[[(2S)-2-(hexanoylamino)-3-methylbutanoyl]amino]-N-[(3S,4S)-3-hydroxy-2,6-dimethylheptan-4-yl]-N',N'-dimethylpentanediamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-(hexanoylamino)-3-methylbutanoyl]amino]-N-[(3S,4S)-3-hydroxy-2,6-dimethylheptan-4-yl]-N',N'-dimethylpentanediamide?

The canonical SMILES for (2S)-2-[[(2S)-2-(hexanoylamino)-3-methylbutanoyl]amino]-N-[(3S,4S)-3-hydroxy-2,6-dimethylheptan-4-yl]-N',N'-dimethylpentanediamide is CCCCCC(=O)N[C@H](C(=O)N[C@@H](CCC(=O)N(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)C(C)C)C(C)C.

What is the InChIKey of (2S)-2-[[(2S)-2-(hexanoylamino)-3-methylbutanoyl]amino]-N-[(3S,4S)-3-hydroxy-2,6-dimethylheptan-4-yl]-N',N'-dimethylpentanediamide?

The InChIKey is NHNWMUWCUHYJIR-NBMBROAQSA-N. The full InChI is InChI=1S/C27H52N4O5/c1-10-11-12-13-22(32)30-24(18(4)5)27(36)28-20(14-15-23(33)31(8)9)26(35)29-21(16-17(2)3)25(34)19(6)7/h17-21,24-25,34H,10-16H2,1-9H3,(H,28,36)(H,29,35)(H,30,32)/t20-,21-,24-,25-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-(hexanoylamino)-3-methylbutanoyl]amino]-N-[(3S,4S)-3-hydroxy-2,6-dimethylheptan-4-yl]-N',N'-dimethylpentanediamide?

(2S)-2-[[(2S)-2-(hexanoylamino)-3-methylbutanoyl]amino]-N-[(3S,4S)-3-hydroxy-2,6-dimethylheptan-4-yl]-N',N'-dimethylpentanediamide has a molecular weight of 512.74 g/mol, XLogP of 2.61, 17 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-(hexanoylamino)-3-methylbutanoyl]amino]-N-[(3S,4S)-3-hydroxy-2,6-dimethylheptan-4-yl]-N',N'-dimethylpentanediamide is sourced from PubChem (CID 137350125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).