5-fluoro-N-[(5S)-5-[4-(1H-indol-3-yl)butanoylamino]-6-oxotetradecyl]-2,4-dinitrobenzamide

C33H42FN5O7 — CID 130464386

IUPAC5-fluoro-N-[(5S)-5-[4-(1H-indol-3-yl)butanoylamino]-6-oxotetradecyl]-2,4-dinitrobenzamide
SMILESCCCCCCCCC(=O)[C@H](CCCCNC(=O)c1cc(F)c([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CCCc1c[nH]c2ccccc12
InChIInChI=1S/C33H42FN5O7/c1-2-3-4-5-6-7-17-31(40)28(37-32(41)18-12-13-23-22-36-27-15-9-8-14-24(23)27)16-10-11-19-35-33(42)25-20-26(34)30(39(45)46)21-29(25)38(43)44/h8-9,14-15,20-22,28,36H,2-7,10-13,16-19H2,1H3,(H,35,42)(H,37,41)/t28-/m0/s1
InChIKeyYOZGLTXZIYFFDF-NDEPHWFRSA-N
MW639.73 g/mol
LogP6.85
Rot. Bonds21

About 5-fluoro-N-[(5S)-5-[4-(1H-indol-3-yl)butanoylamino]-6-oxotetradecyl]-2,4-dinitrobenzamide

5-fluoro-N-[(5S)-5-[4-(1H-indol-3-yl)butanoylamino]-6-oxotetradecyl]-2,4-dinitrobenzamide (PubChem CID 130464386) has the molecular formula C33H42FN5O7 and a molecular weight of 639.73 g/mol. Its IUPAC name is 5-fluoro-N-[(5S)-5-[4-(1H-indol-3-yl)butanoylamino]-6-oxotetradecyl]-2,4-dinitrobenzamide.

Molecular Properties

Compound Name5-fluoro-N-[(5S)-5-[4-(1H-indol-3-yl)butanoylamino]-6-oxotetradecyl]-2,4-dinitrobenzamide
PubChem CID130464386
Molecular FormulaC33H42FN5O7
Molecular Weight639.73 g/mol
Exact Mass639.31
IUPAC Name5-fluoro-N-[(5S)-5-[4-(1H-indol-3-yl)butanoylamino]-6-oxotetradecyl]-2,4-dinitrobenzamide
SMILESCCCCCCCCC(=O)[C@H](CCCCNC(=O)c1cc(F)c([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CCCc1c[nH]c2ccccc12
InChIInChI=1S/C33H42FN5O7/c1-2-3-4-5-6-7-17-31(40)28(37-32(41)18-12-13-23-22-36-27-15-9-8-14-24(23)27)16-10-11-19-35-33(42)25-20-26(34)30(39(45)46)21-29(25)38(43)44/h8-9,14-15,20-22,28,36H,2-7,10-13,16-19H2,1H3,(H,35,42)(H,37,41)/t28-/m0/s1
InChIKeyYOZGLTXZIYFFDF-NDEPHWFRSA-N
XLogP6.85
TPSA177.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.73
LogP ≤ 56.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[(5S)-5-[4-(1H-indol-3-yl)butanoylamino]-6-oxotetradecyl]-2,4-dinitrobenzamide?
The IUPAC name of 5-fluoro-N-[(5S)-5-[4-(1H-indol-3-yl)butanoylamino]-6-oxotetradecyl]-2,4-dinitrobenzamide (CID 130464386) is 5-fluoro-N-[(5S)-5-[4-(1H-indol-3-yl)butanoylamino]-6-oxotetradecyl]-2,4-dinitrobenzamide.
What is the SMILES notation for 5-fluoro-N-[(5S)-5-[4-(1H-indol-3-yl)butanoylamino]-6-oxotetradecyl]-2,4-dinitrobenzamide?
The canonical SMILES for 5-fluoro-N-[(5S)-5-[4-(1H-indol-3-yl)butanoylamino]-6-oxotetradecyl]-2,4-dinitrobenzamide is CCCCCCCCC(=O)[C@H](CCCCNC(=O)c1cc(F)c([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CCCc1c[nH]c2ccccc12.
What is the InChIKey of 5-fluoro-N-[(5S)-5-[4-(1H-indol-3-yl)butanoylamino]-6-oxotetradecyl]-2,4-dinitrobenzamide?
The InChIKey is YOZGLTXZIYFFDF-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H42FN5O7/c1-2-3-4-5-6-7-17-31(40)28(37-32(41)18-12-13-23-22-36-27-15-9-8-14-24(23)27)16-10-11-19-35-33(42)25-20-26(34)30(39(45)46)21-29(25)38(43)44/h8-9,14-15,20-22,28,36H,2-7,10-13,16-19H2,1H3,(H,35,42)(H,37,41)/t28-/m0/s1.
What are the key properties of 5-fluoro-N-[(5S)-5-[4-(1H-indol-3-yl)butanoylamino]-6-oxotetradecyl]-2,4-dinitrobenzamide?
5-fluoro-N-[(5S)-5-[4-(1H-indol-3-yl)butanoylamino]-6-oxotetradecyl]-2,4-dinitrobenzamide has a molecular weight of 639.73 g/mol, XLogP of 6.85, 21 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[(5S)-5-[4-(1H-indol-3-yl)butanoylamino]-6-oxotetradecyl]-2,4-dinitrobenzamide is sourced from PubChem (CID 130464386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).