(3R)-1-[(5S,6S,8R)-5-amino-9-(butylamino)-6-hydroxy-3,3,8-trimethyl-9-oxononanoyl]-N,N-dimethyl-3,4-dihydro-2H-quinoline-3-carboxamide

C28H46N4O4 — CID 67755509

IUPAC(3R)-1-[(5S,6S,8R)-5-amino-9-(butylamino)-6-hydroxy-3,3,8-trimethyl-9-oxononanoyl]-N,N-dimethyl-3,4-dihydro-2H-quinoline-3-carboxamide
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CC(C)(C)CC(=O)N1C[C@H](C(=O)N(C)C)Cc2ccccc21
InChIInChI=1S/C28H46N4O4/c1-7-8-13-30-26(35)19(2)14-24(33)22(29)16-28(3,4)17-25(34)32-18-21(27(36)31(5)6)15-20-11-9-10-12-23(20)32/h9-12,19,21-22,24,33H,7-8,13-18,29H2,1-6H3,(H,30,35)/t19-,21-,22+,24+/m1/s1
InChIKeyCKPHFWXOIIVKRM-VLHNPEIBSA-N
MW502.70 g/mol
LogP2.72
Rot. Bonds12

About (3R)-1-[(5S,6S,8R)-5-amino-9-(butylamino)-6-hydroxy-3,3,8-trimethyl-9-oxononanoyl]-N,N-dimethyl-3,4-dihydro-2H-quinoline-3-carboxamide

(3R)-1-[(5S,6S,8R)-5-amino-9-(butylamino)-6-hydroxy-3,3,8-trimethyl-9-oxononanoyl]-N,N-dimethyl-3,4-dihydro-2H-quinoline-3-carboxamide (PubChem CID 67755509) has the molecular formula C28H46N4O4 and a molecular weight of 502.70 g/mol. Its IUPAC name is (3R)-1-[(5S,6S,8R)-5-amino-9-(butylamino)-6-hydroxy-3,3,8-trimethyl-9-oxononanoyl]-N,N-dimethyl-3,4-dihydro-2H-quinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[(5S,6S,8R)-5-amino-9-(butylamino)-6-hydroxy-3,3,8-trimethyl-9-oxononanoyl]-N,N-dimethyl-3,4-dihydro-2H-quinoline-3-carboxamide
PubChem CID67755509
Molecular FormulaC28H46N4O4
Molecular Weight502.70 g/mol
Exact Mass502.35
IUPAC Name(3R)-1-[(5S,6S,8R)-5-amino-9-(butylamino)-6-hydroxy-3,3,8-trimethyl-9-oxononanoyl]-N,N-dimethyl-3,4-dihydro-2H-quinoline-3-carboxamide
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CC(C)(C)CC(=O)N1C[C@H](C(=O)N(C)C)Cc2ccccc21
InChIInChI=1S/C28H46N4O4/c1-7-8-13-30-26(35)19(2)14-24(33)22(29)16-28(3,4)17-25(34)32-18-21(27(36)31(5)6)15-20-11-9-10-12-23(20)32/h9-12,19,21-22,24,33H,7-8,13-18,29H2,1-6H3,(H,30,35)/t19-,21-,22+,24+/m1/s1
InChIKeyCKPHFWXOIIVKRM-VLHNPEIBSA-N
XLogP2.72
TPSA115.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.70
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R)-1-[(5S,6S,8R)-5-amino-9-(butylamino)-6-hydroxy-3,3,8-trimethyl-9-oxononanoyl]-N,N-dimethyl-3,4-dihydro-2H-quinoline-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(5S,6S,8R)-5-amino-9-(butylamino)-6-hydroxy-3,3,8-trimethyl-9-oxononanoyl]-N,N-dimethyl-3,4-dihydro-2H-quinoline-3-carboxamide?
The IUPAC name of (3R)-1-[(5S,6S,8R)-5-amino-9-(butylamino)-6-hydroxy-3,3,8-trimethyl-9-oxononanoyl]-N,N-dimethyl-3,4-dihydro-2H-quinoline-3-carboxamide (CID 67755509) is (3R)-1-[(5S,6S,8R)-5-amino-9-(butylamino)-6-hydroxy-3,3,8-trimethyl-9-oxononanoyl]-N,N-dimethyl-3,4-dihydro-2H-quinoline-3-carboxamide.
What is the SMILES notation for (3R)-1-[(5S,6S,8R)-5-amino-9-(butylamino)-6-hydroxy-3,3,8-trimethyl-9-oxononanoyl]-N,N-dimethyl-3,4-dihydro-2H-quinoline-3-carboxamide?
The canonical SMILES for (3R)-1-[(5S,6S,8R)-5-amino-9-(butylamino)-6-hydroxy-3,3,8-trimethyl-9-oxononanoyl]-N,N-dimethyl-3,4-dihydro-2H-quinoline-3-carboxamide is CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CC(C)(C)CC(=O)N1C[C@H](C(=O)N(C)C)Cc2ccccc21.
What is the InChIKey of (3R)-1-[(5S,6S,8R)-5-amino-9-(butylamino)-6-hydroxy-3,3,8-trimethyl-9-oxononanoyl]-N,N-dimethyl-3,4-dihydro-2H-quinoline-3-carboxamide?
The InChIKey is CKPHFWXOIIVKRM-VLHNPEIBSA-N. The full InChI is InChI=1S/C28H46N4O4/c1-7-8-13-30-26(35)19(2)14-24(33)22(29)16-28(3,4)17-25(34)32-18-21(27(36)31(5)6)15-20-11-9-10-12-23(20)32/h9-12,19,21-22,24,33H,7-8,13-18,29H2,1-6H3,(H,30,35)/t19-,21-,22+,24+/m1/s1.
What are the key properties of (3R)-1-[(5S,6S,8R)-5-amino-9-(butylamino)-6-hydroxy-3,3,8-trimethyl-9-oxononanoyl]-N,N-dimethyl-3,4-dihydro-2H-quinoline-3-carboxamide?
(3R)-1-[(5S,6S,8R)-5-amino-9-(butylamino)-6-hydroxy-3,3,8-trimethyl-9-oxononanoyl]-N,N-dimethyl-3,4-dihydro-2H-quinoline-3-carboxamide has a molecular weight of 502.70 g/mol, XLogP of 2.72, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(5S,6S,8R)-5-amino-9-(butylamino)-6-hydroxy-3,3,8-trimethyl-9-oxononanoyl]-N,N-dimethyl-3,4-dihydro-2H-quinoline-3-carboxamide is sourced from PubChem (CID 67755509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).