[(3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexen-1-yl]-[3-(1H-indol-3-yl)propoxy]phosphinic acid

C24H36N3O5P — CID 90643659

IUPAC[(3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexen-1-yl]-[3-(1H-indol-3-yl)propoxy]phosphinic acid
SMILESCCC(CC)O[C@@H]1C=C(P(=O)(O)OCCCc2c[nH]c3ccccc23)C[C@H](N)[C@H]1NC(C)=O
InChIInChI=1S/C24H36N3O5P/c1-4-18(5-2)32-23-14-19(13-21(25)24(23)27-16(3)28)33(29,30)31-12-8-9-17-15-26-22-11-7-6-10-20(17)22/h6-7,10-11,14-15,18,21,23-24,26H,4-5,8-9,12-13,25H2,1-3H3,(H,27,28)(H,29,30)/t21-,23+,24+/m0/s1
InChIKeyXZTGIIRJMIIWHN-QPTUXGOLSA-N
MW477.54 g/mol
LogP4.00
Rot. Bonds11

About [(3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexen-1-yl]-[3-(1H-indol-3-yl)propoxy]phosphinic acid

[(3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexen-1-yl]-[3-(1H-indol-3-yl)propoxy]phosphinic acid (PubChem CID 90643659) has the molecular formula C24H36N3O5P and a molecular weight of 477.54 g/mol. Its IUPAC name is [(3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexen-1-yl]-[3-(1H-indol-3-yl)propoxy]phosphinic acid.

Molecular Properties

Compound Name[(3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexen-1-yl]-[3-(1H-indol-3-yl)propoxy]phosphinic acid
PubChem CID90643659
Molecular FormulaC24H36N3O5P
Molecular Weight477.54 g/mol
Exact Mass477.24
IUPAC Name[(3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexen-1-yl]-[3-(1H-indol-3-yl)propoxy]phosphinic acid
SMILESCCC(CC)O[C@@H]1C=C(P(=O)(O)OCCCc2c[nH]c3ccccc23)C[C@H](N)[C@H]1NC(C)=O
InChIInChI=1S/C24H36N3O5P/c1-4-18(5-2)32-23-14-19(13-21(25)24(23)27-16(3)28)33(29,30)31-12-8-9-17-15-26-22-11-7-6-10-20(17)22/h6-7,10-11,14-15,18,21,23-24,26H,4-5,8-9,12-13,25H2,1-3H3,(H,27,28)(H,29,30)/t21-,23+,24+/m0/s1
InChIKeyXZTGIIRJMIIWHN-QPTUXGOLSA-N
XLogP4.00
TPSA126.67 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 54.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexen-1-yl]-[3-(1H-indol-3-yl)propoxy]phosphinic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1H-indol-3-yl)propyl dihydrogen phosphate
CID 3713
N-[(1R,2R,6S)-6-amino-4-(5-benzyl-1,2-oxazol-3-yl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide
CID 71617017
N-[4-(1H-indol-3-yl)butyl]acetamide
CID 132534601
ethyl 4-(1H-indol-3-yl)butanoate;hydrochloride
CID 67834075
3-(1H-indol-3-yl)propyl 2,2,2-trichloroacetate
CID 15174890
4-(1H-indol-3-yl)butan-2-amine;4-(1H-indol-3-yl)butan-2-one
CID 158100790
diethyl 2-acetamido-2-[2-(1H-indol-3-yl)ethyl]propanedioate
CID 5154678
4-(1H-indol-3-yl)butanamide
CID 588715
N-cyclopropyl-4-(1H-indol-3-yl)butanamide
CID 729220
2-(1H-indol-3-yl)-N-(3-methoxycyclobutyl)acetamide
CID 104578428
6-(1H-indol-3-yl)hexan-3-one
CID 58575746
[2-oxo-2-(propylamino)ethyl] 4-(1H-indol-3-yl)butanoate
CID 4024790

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexen-1-yl]-[3-(1H-indol-3-yl)propoxy]phosphinic acid?
The IUPAC name of [(3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexen-1-yl]-[3-(1H-indol-3-yl)propoxy]phosphinic acid (CID 90643659) is [(3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexen-1-yl]-[3-(1H-indol-3-yl)propoxy]phosphinic acid.
What is the SMILES notation for [(3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexen-1-yl]-[3-(1H-indol-3-yl)propoxy]phosphinic acid?
The canonical SMILES for [(3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexen-1-yl]-[3-(1H-indol-3-yl)propoxy]phosphinic acid is CCC(CC)O[C@@H]1C=C(P(=O)(O)OCCCc2c[nH]c3ccccc23)C[C@H](N)[C@H]1NC(C)=O.
What is the InChIKey of [(3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexen-1-yl]-[3-(1H-indol-3-yl)propoxy]phosphinic acid?
The InChIKey is XZTGIIRJMIIWHN-QPTUXGOLSA-N. The full InChI is InChI=1S/C24H36N3O5P/c1-4-18(5-2)32-23-14-19(13-21(25)24(23)27-16(3)28)33(29,30)31-12-8-9-17-15-26-22-11-7-6-10-20(17)22/h6-7,10-11,14-15,18,21,23-24,26H,4-5,8-9,12-13,25H2,1-3H3,(H,27,28)(H,29,30)/t21-,23+,24+/m0/s1.
What are the key properties of [(3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexen-1-yl]-[3-(1H-indol-3-yl)propoxy]phosphinic acid?
[(3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexen-1-yl]-[3-(1H-indol-3-yl)propoxy]phosphinic acid has a molecular weight of 477.54 g/mol, XLogP of 4.00, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexen-1-yl]-[3-(1H-indol-3-yl)propoxy]phosphinic acid is sourced from PubChem (CID 90643659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).