[(2S,4S,5S,7R)-4-amino-8-(butylamino)-5-hydroxy-2,7-dimethyl-8-oxooctyl] 1-benzylindole-3-carboxylate

C30H41N3O4 — CID 52949577

IUPAC[(2S,4S,5S,7R)-4-amino-8-(butylamino)-5-hydroxy-2,7-dimethyl-8-oxooctyl] 1-benzylindole-3-carboxylate
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](C)COC(=O)c1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C30H41N3O4/c1-4-5-15-32-29(35)22(3)17-28(34)26(31)16-21(2)20-37-30(36)25-19-33(18-23-11-7-6-8-12-23)27-14-10-9-13-24(25)27/h6-14,19,21-22,26,28,34H,4-5,15-18,20,31H2,1-3H3,(H,32,35)/t21-,22+,26-,28-/m0/s1
InChIKeyXZLFXZZCYRJLTI-IPPITQEFSA-N
MW507.68 g/mol
LogP4.50
Rot. Bonds14

About [(2S,4S,5S,7R)-4-amino-8-(butylamino)-5-hydroxy-2,7-dimethyl-8-oxooctyl] 1-benzylindole-3-carboxylate

[(2S,4S,5S,7R)-4-amino-8-(butylamino)-5-hydroxy-2,7-dimethyl-8-oxooctyl] 1-benzylindole-3-carboxylate (PubChem CID 52949577) has the molecular formula C30H41N3O4 and a molecular weight of 507.68 g/mol. Its IUPAC name is [(2S,4S,5S,7R)-4-amino-8-(butylamino)-5-hydroxy-2,7-dimethyl-8-oxooctyl] 1-benzylindole-3-carboxylate.

Molecular Properties

Compound Name[(2S,4S,5S,7R)-4-amino-8-(butylamino)-5-hydroxy-2,7-dimethyl-8-oxooctyl] 1-benzylindole-3-carboxylate
PubChem CID52949577
Molecular FormulaC30H41N3O4
Molecular Weight507.68 g/mol
Exact Mass507.31
IUPAC Name[(2S,4S,5S,7R)-4-amino-8-(butylamino)-5-hydroxy-2,7-dimethyl-8-oxooctyl] 1-benzylindole-3-carboxylate
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](C)COC(=O)c1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C30H41N3O4/c1-4-5-15-32-29(35)22(3)17-28(34)26(31)16-21(2)20-37-30(36)25-19-33(18-23-11-7-6-8-12-23)27-14-10-9-13-24(25)27/h6-14,19,21-22,26,28,34H,4-5,15-18,20,31H2,1-3H3,(H,32,35)/t21-,22+,26-,28-/m0/s1
InChIKeyXZLFXZZCYRJLTI-IPPITQEFSA-N
XLogP4.50
TPSA106.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.68
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5S,7R)-4-amino-8-(butylamino)-5-hydroxy-2,7-dimethyl-8-oxooctyl] 1-benzylindole-3-carboxylate?
The IUPAC name of [(2S,4S,5S,7R)-4-amino-8-(butylamino)-5-hydroxy-2,7-dimethyl-8-oxooctyl] 1-benzylindole-3-carboxylate (CID 52949577) is [(2S,4S,5S,7R)-4-amino-8-(butylamino)-5-hydroxy-2,7-dimethyl-8-oxooctyl] 1-benzylindole-3-carboxylate.
What is the SMILES notation for [(2S,4S,5S,7R)-4-amino-8-(butylamino)-5-hydroxy-2,7-dimethyl-8-oxooctyl] 1-benzylindole-3-carboxylate?
The canonical SMILES for [(2S,4S,5S,7R)-4-amino-8-(butylamino)-5-hydroxy-2,7-dimethyl-8-oxooctyl] 1-benzylindole-3-carboxylate is CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](C)COC(=O)c1cn(Cc2ccccc2)c2ccccc12.
What is the InChIKey of [(2S,4S,5S,7R)-4-amino-8-(butylamino)-5-hydroxy-2,7-dimethyl-8-oxooctyl] 1-benzylindole-3-carboxylate?
The InChIKey is XZLFXZZCYRJLTI-IPPITQEFSA-N. The full InChI is InChI=1S/C30H41N3O4/c1-4-5-15-32-29(35)22(3)17-28(34)26(31)16-21(2)20-37-30(36)25-19-33(18-23-11-7-6-8-12-23)27-14-10-9-13-24(25)27/h6-14,19,21-22,26,28,34H,4-5,15-18,20,31H2,1-3H3,(H,32,35)/t21-,22+,26-,28-/m0/s1.
What are the key properties of [(2S,4S,5S,7R)-4-amino-8-(butylamino)-5-hydroxy-2,7-dimethyl-8-oxooctyl] 1-benzylindole-3-carboxylate?
[(2S,4S,5S,7R)-4-amino-8-(butylamino)-5-hydroxy-2,7-dimethyl-8-oxooctyl] 1-benzylindole-3-carboxylate has a molecular weight of 507.68 g/mol, XLogP of 4.50, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,5S,7R)-4-amino-8-(butylamino)-5-hydroxy-2,7-dimethyl-8-oxooctyl] 1-benzylindole-3-carboxylate is sourced from PubChem (CID 52949577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).