N-[3-[(7R,8S)-1'-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]-4-fluoro-5-(2-fluoro-5-methylphenyl)-7-hydroxyspiro[bicyclo[4.2.0]octa-1(6),2,4-triene-8,3'-piperidine]-7-yl]propyl]acetamide

C30H37F2N3O4 — CID 143558376

IUPACN-[3-[(7R,8S)-1'-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]-4-fluoro-5-(2-fluoro-5-methylphenyl)-7-hydroxyspiro[bicyclo[4.2.0]octa-1(6),2,4-triene-8,3'-piperidine]-7-yl]propyl]acetamide
SMILESCC(=O)NCCC[C@@]1(O)c2c(ccc(F)c2-c2cc(C)ccc2F)[C@]12CCCN(C(=O)[C@H]1C[C@@H](N)[C@@H](O)C1)C2
InChIInChI=1S/C30H37F2N3O4/c1-17-5-7-22(31)20(13-17)26-23(32)8-6-21-27(26)30(39,10-3-11-34-18(2)36)29(21)9-4-12-35(16-29)28(38)19-14-24(33)25(37)15-19/h5-8,13,19,24-25,37,39H,3-4,9-12,14-16,33H2,1-2H3,(H,34,36)/t19-,24+,25-,29+,30+/m0/s1
InChIKeyPMXDHQJMYMQPFW-ILYRPQNZSA-N
MW541.64 g/mol
LogP3.02
Rot. Bonds6

About N-[3-[(7R,8S)-1'-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]-4-fluoro-5-(2-fluoro-5-methylphenyl)-7-hydroxyspiro[bicyclo[4.2.0]octa-1(6),2,4-triene-8,3'-piperidine]-7-yl]propyl]acetamide

N-[3-[(7R,8S)-1'-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]-4-fluoro-5-(2-fluoro-5-methylphenyl)-7-hydroxyspiro[bicyclo[4.2.0]octa-1(6),2,4-triene-8,3'-piperidine]-7-yl]propyl]acetamide (PubChem CID 143558376) has the molecular formula C30H37F2N3O4 and a molecular weight of 541.64 g/mol. Its IUPAC name is N-[3-[(7R,8S)-1'-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]-4-fluoro-5-(2-fluoro-5-methylphenyl)-7-hydroxyspiro[bicyclo[4.2.0]octa-1(6),2,4-triene-8,3'-piperidine]-7-yl]propyl]acetamide.

Molecular Properties

Compound NameN-[3-[(7R,8S)-1'-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]-4-fluoro-5-(2-fluoro-5-methylphenyl)-7-hydroxyspiro[bicyclo[4.2.0]octa-1(6),2,4-triene-8,3'-piperidine]-7-yl]propyl]acetamide
PubChem CID143558376
Molecular FormulaC30H37F2N3O4
Molecular Weight541.64 g/mol
Exact Mass541.28
IUPAC NameN-[3-[(7R,8S)-1'-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]-4-fluoro-5-(2-fluoro-5-methylphenyl)-7-hydroxyspiro[bicyclo[4.2.0]octa-1(6),2,4-triene-8,3'-piperidine]-7-yl]propyl]acetamide
SMILESCC(=O)NCCC[C@@]1(O)c2c(ccc(F)c2-c2cc(C)ccc2F)[C@]12CCCN(C(=O)[C@H]1C[C@@H](N)[C@@H](O)C1)C2
InChIInChI=1S/C30H37F2N3O4/c1-17-5-7-22(31)20(13-17)26-23(32)8-6-21-27(26)30(39,10-3-11-34-18(2)36)29(21)9-4-12-35(16-29)28(38)19-14-24(33)25(37)15-19/h5-8,13,19,24-25,37,39H,3-4,9-12,14-16,33H2,1-2H3,(H,34,36)/t19-,24+,25-,29+,30+/m0/s1
InChIKeyPMXDHQJMYMQPFW-ILYRPQNZSA-N
XLogP3.02
TPSA115.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.64
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[3-[(7R,8S)-1'-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]-4-fluoro-5-(2-fluoro-5-methylphenyl)-7-hydroxyspiro[bicyclo[4.2.0]octa-1(6),2,4-triene-8,3'-piperidine]-7-yl]propyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(7R,8S)-1'-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]-4-fluoro-5-(2-fluoro-5-methylphenyl)-7-hydroxyspiro[bicyclo[4.2.0]octa-1(6),2,4-triene-8,3'-piperidine]-7-yl]propyl]acetamide?
The IUPAC name of N-[3-[(7R,8S)-1'-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]-4-fluoro-5-(2-fluoro-5-methylphenyl)-7-hydroxyspiro[bicyclo[4.2.0]octa-1(6),2,4-triene-8,3'-piperidine]-7-yl]propyl]acetamide (CID 143558376) is N-[3-[(7R,8S)-1'-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]-4-fluoro-5-(2-fluoro-5-methylphenyl)-7-hydroxyspiro[bicyclo[4.2.0]octa-1(6),2,4-triene-8,3'-piperidine]-7-yl]propyl]acetamide.
What is the SMILES notation for N-[3-[(7R,8S)-1'-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]-4-fluoro-5-(2-fluoro-5-methylphenyl)-7-hydroxyspiro[bicyclo[4.2.0]octa-1(6),2,4-triene-8,3'-piperidine]-7-yl]propyl]acetamide?
The canonical SMILES for N-[3-[(7R,8S)-1'-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]-4-fluoro-5-(2-fluoro-5-methylphenyl)-7-hydroxyspiro[bicyclo[4.2.0]octa-1(6),2,4-triene-8,3'-piperidine]-7-yl]propyl]acetamide is CC(=O)NCCC[C@@]1(O)c2c(ccc(F)c2-c2cc(C)ccc2F)[C@]12CCCN(C(=O)[C@H]1C[C@@H](N)[C@@H](O)C1)C2.
What is the InChIKey of N-[3-[(7R,8S)-1'-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]-4-fluoro-5-(2-fluoro-5-methylphenyl)-7-hydroxyspiro[bicyclo[4.2.0]octa-1(6),2,4-triene-8,3'-piperidine]-7-yl]propyl]acetamide?
The InChIKey is PMXDHQJMYMQPFW-ILYRPQNZSA-N. The full InChI is InChI=1S/C30H37F2N3O4/c1-17-5-7-22(31)20(13-17)26-23(32)8-6-21-27(26)30(39,10-3-11-34-18(2)36)29(21)9-4-12-35(16-29)28(38)19-14-24(33)25(37)15-19/h5-8,13,19,24-25,37,39H,3-4,9-12,14-16,33H2,1-2H3,(H,34,36)/t19-,24+,25-,29+,30+/m0/s1.
What are the key properties of N-[3-[(7R,8S)-1'-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]-4-fluoro-5-(2-fluoro-5-methylphenyl)-7-hydroxyspiro[bicyclo[4.2.0]octa-1(6),2,4-triene-8,3'-piperidine]-7-yl]propyl]acetamide?
N-[3-[(7R,8S)-1'-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]-4-fluoro-5-(2-fluoro-5-methylphenyl)-7-hydroxyspiro[bicyclo[4.2.0]octa-1(6),2,4-triene-8,3'-piperidine]-7-yl]propyl]acetamide has a molecular weight of 541.64 g/mol, XLogP of 3.02, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(7R,8S)-1'-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]-4-fluoro-5-(2-fluoro-5-methylphenyl)-7-hydroxyspiro[bicyclo[4.2.0]octa-1(6),2,4-triene-8,3'-piperidine]-7-yl]propyl]acetamide is sourced from PubChem (CID 143558376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).