[(1R,3S)-1-amino-3-[(6R)-6-[(5-ethylthiophen-2-yl)methoxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate

C24H34NO5PS — CID 131953630

IUPAC[(1R,3S)-1-amino-3-[(6R)-6-[(5-ethylthiophen-2-yl)methoxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
SMILESCCc1ccc(COC[C@@H]2CCc3cc([C@H]4CC[C@](N)(COP(=O)(O)O)C4)ccc3C2)s1
InChIInChI=1S/C24H34NO5PS/c1-2-22-7-8-23(32-22)15-29-14-17-3-4-19-12-20(6-5-18(19)11-17)21-9-10-24(25,13-21)16-30-31(26,27)28/h5-8,12,17,21H,2-4,9-11,13-16,25H2,1H3,(H2,26,27,28)/t17-,21+,24-/m1/s1
InChIKeyBDPZHKXZGZTUCA-QATBIIFWSA-N
MW479.58 g/mol
LogP4.71
Rot. Bonds9

About [(1R,3S)-1-amino-3-[(6R)-6-[(5-ethylthiophen-2-yl)methoxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate

[(1R,3S)-1-amino-3-[(6R)-6-[(5-ethylthiophen-2-yl)methoxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate (PubChem CID 131953630) has the molecular formula C24H34NO5PS and a molecular weight of 479.58 g/mol. Its IUPAC name is [(1R,3S)-1-amino-3-[(6R)-6-[(5-ethylthiophen-2-yl)methoxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(1R,3S)-1-amino-3-[(6R)-6-[(5-ethylthiophen-2-yl)methoxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
PubChem CID131953630
Molecular FormulaC24H34NO5PS
Molecular Weight479.58 g/mol
Exact Mass479.19
IUPAC Name[(1R,3S)-1-amino-3-[(6R)-6-[(5-ethylthiophen-2-yl)methoxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate
SMILESCCc1ccc(COC[C@@H]2CCc3cc([C@H]4CC[C@](N)(COP(=O)(O)O)C4)ccc3C2)s1
InChIInChI=1S/C24H34NO5PS/c1-2-22-7-8-23(32-22)15-29-14-17-3-4-19-12-20(6-5-18(19)11-17)21-9-10-24(25,13-21)16-30-31(26,27)28/h5-8,12,17,21H,2-4,9-11,13-16,25H2,1H3,(H2,26,27,28)/t17-,21+,24-/m1/s1
InChIKeyBDPZHKXZGZTUCA-QATBIIFWSA-N
XLogP4.71
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,3S)-1-amino-3-[(6R)-6-[(5-ethylthiophen-2-yl)methoxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-1-amino-3-[(6R)-6-[(5-ethylthiophen-2-yl)methoxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?
The IUPAC name of [(1R,3S)-1-amino-3-[(6R)-6-[(5-ethylthiophen-2-yl)methoxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate (CID 131953630) is [(1R,3S)-1-amino-3-[(6R)-6-[(5-ethylthiophen-2-yl)methoxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate.
What is the SMILES notation for [(1R,3S)-1-amino-3-[(6R)-6-[(5-ethylthiophen-2-yl)methoxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?
The canonical SMILES for [(1R,3S)-1-amino-3-[(6R)-6-[(5-ethylthiophen-2-yl)methoxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate is CCc1ccc(COC[C@@H]2CCc3cc([C@H]4CC[C@](N)(COP(=O)(O)O)C4)ccc3C2)s1.
What is the InChIKey of [(1R,3S)-1-amino-3-[(6R)-6-[(5-ethylthiophen-2-yl)methoxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?
The InChIKey is BDPZHKXZGZTUCA-QATBIIFWSA-N. The full InChI is InChI=1S/C24H34NO5PS/c1-2-22-7-8-23(32-22)15-29-14-17-3-4-19-12-20(6-5-18(19)11-17)21-9-10-24(25,13-21)16-30-31(26,27)28/h5-8,12,17,21H,2-4,9-11,13-16,25H2,1H3,(H2,26,27,28)/t17-,21+,24-/m1/s1.
What are the key properties of [(1R,3S)-1-amino-3-[(6R)-6-[(5-ethylthiophen-2-yl)methoxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate?
[(1R,3S)-1-amino-3-[(6R)-6-[(5-ethylthiophen-2-yl)methoxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate has a molecular weight of 479.58 g/mol, XLogP of 4.71, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-1-amino-3-[(6R)-6-[(5-ethylthiophen-2-yl)methoxymethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methyl dihydrogen phosphate is sourced from PubChem (CID 131953630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).