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

C27H53N5O6 — CID 72710573

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

(2S)-N-[(4S)-2-amino-3,3-dihydroxy-2,6-dimethylheptan-4-yl]-2-[[(2S)-2-(hexanoylamino)-3-methylbutanoyl]amino]-N',N'-dimethylpentanediamide (PubChem CID 72710573) has the molecular formula C27H53N5O6 and a molecular weight of 543.75 g/mol. Its IUPAC name is (2S)-N-[(4S)-2-amino-3,3-dihydroxy-2,6-dimethylheptan-4-yl]-2-[[(2S)-2-(hexanoylamino)-3-methylbutanoyl]amino]-N',N'-dimethylpentanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(4S)-2-amino-3,3-dihydroxy-2,6-dimethylheptan-4-yl]-2-[[(2S)-2-(hexanoylamino)-3-methylbutanoyl]amino]-N',N'-dimethylpentanediamide
• PubChem CID: 72710573
• Molecular Formula: C27H53N5O6
• Molecular Weight: 543.75 g/mol
• Exact Mass: 543.40
• IUPAC Name: (2S)-N-[(4S)-2-amino-3,3-dihydroxy-2,6-dimethylheptan-4-yl]-2-[[(2S)-2-(hexanoylamino)-3-methylbutanoyl]amino]-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(O)(O)C(C)(C)N)C(C)C
• InChI: InChI=1S/C27H53N5O6/c1-10-11-12-13-21(33)31-23(18(4)5)25(36)29-19(14-15-22(34)32(8)9)24(35)30-20(16-17(2)3)27(37,38)26(6,7)28/h17-20,23,37-38H,10-16,28H2,1-9H3,(H,29,36)(H,30,35)(H,31,33)/t19-,20-,23-/m0/s1
• InChIKey: RZEWQMAPLVPROS-JTAQYXEDSA-N
• XLogP: 1.01
• TPSA: 174.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.75
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[(4S)-2-amino-3,3-dihydroxy-2,6-dimethylheptan-4-yl]-2-[[(2S)-2-(hexanoylamino)-3-methylbutanoyl]amino]-N',N'-dimethylpentanediamide (CID 72710573) is (2S)-N-[(4S)-2-amino-3,3-dihydroxy-2,6-dimethylheptan-4-yl]-2-[[(2S)-2-(hexanoylamino)-3-methylbutanoyl]amino]-N',N'-dimethylpentanediamide.

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

The canonical SMILES for (2S)-N-[(4S)-2-amino-3,3-dihydroxy-2,6-dimethylheptan-4-yl]-2-[[(2S)-2-(hexanoylamino)-3-methylbutanoyl]amino]-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(O)(O)C(C)(C)N)C(C)C.

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

The InChIKey is RZEWQMAPLVPROS-JTAQYXEDSA-N. The full InChI is InChI=1S/C27H53N5O6/c1-10-11-12-13-21(33)31-23(18(4)5)25(36)29-19(14-15-22(34)32(8)9)24(35)30-20(16-17(2)3)27(37,38)26(6,7)28/h17-20,23,37-38H,10-16,28H2,1-9H3,(H,29,36)(H,30,35)(H,31,33)/t19-,20-,23-/m0/s1.

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

(2S)-N-[(4S)-2-amino-3,3-dihydroxy-2,6-dimethylheptan-4-yl]-2-[[(2S)-2-(hexanoylamino)-3-methylbutanoyl]amino]-N',N'-dimethylpentanediamide has a molecular weight of 543.75 g/mol, XLogP of 1.01, 17 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(4S)-2-amino-3,3-dihydroxy-2,6-dimethylheptan-4-yl]-2-[[(2S)-2-(hexanoylamino)-3-methylbutanoyl]amino]-N',N'-dimethylpentanediamide is sourced from PubChem (CID 72710573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).