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Y54

C29H36N4O2S — CID 155801621

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-(azetidin-3-ylamino)-N-[(1R)-1-[3-[5-[[[(1R,3S)-3-hydroxycyclopentyl]amino]methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide
SMILESCc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CN[C@@H]3CC[C@H](O)C3)s2)c1
InChIInChI=1S/C29H36N4O2S/c1-18-6-7-23(33-24-15-30-16-24)14-27(18)29(35)32-19(2)20-4-3-5-21(12-20)28-11-10-26(36-28)17-31-22-8-9-25(34)13-22/h3-7,10-12,14,19,22,24-25,30-31,33-34H,8-9,13,15-17H2,1-2H3,(H,32,35)/t19-,22-,25+/m1/s1
InChIKeyIGVYCVBUHQMNRZ-QNIAMRLHSA-N
MW504.70 g/mol
LogP4.60
Rot. Bonds9

About Y54

Y54 (PubChem CID 155801621) has the molecular formula C29H36N4O2S and a molecular weight of 504.70 g/mol. Its IUPAC name is 5-(azetidin-3-ylamino)-N-[(1R)-1-[3-[5-[[[(1R,3S)-3-hydroxycyclopentyl]amino]methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide.

Molecular Properties

Compound NameY54
PubChem CID155801621
Molecular FormulaC29H36N4O2S
Molecular Weight504.70 g/mol
Exact Mass504.26
IUPAC Name5-(azetidin-3-ylamino)-N-[(1R)-1-[3-[5-[[[(1R,3S)-3-hydroxycyclopentyl]amino]methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide
SMILESCc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CN[C@@H]3CC[C@H](O)C3)s2)c1
InChIInChI=1S/C29H36N4O2S/c1-18-6-7-23(33-24-15-30-16-24)14-27(18)29(35)32-19(2)20-4-3-5-21(12-20)28-11-10-26(36-28)17-31-22-8-9-25(34)13-22/h3-7,10-12,14,19,22,24-25,30-31,33-34H,8-9,13,15-17H2,1-2H3,(H,32,35)/t19-,22-,25+/m1/s1
InChIKeyIGVYCVBUHQMNRZ-QNIAMRLHSA-N
XLogP4.60
TPSA85.42 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.70
LogP ≤ 54.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of Y54?
The IUPAC name of Y54 (CID 155801621) is 5-(azetidin-3-ylamino)-N-[(1R)-1-[3-[5-[[[(1R,3S)-3-hydroxycyclopentyl]amino]methyl]thiophen-2-yl]phenyl]ethyl]-2-methylbenzamide.
What is the SMILES notation for Y54?
The canonical SMILES for Y54 is Cc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CN[C@@H]3CC[C@H](O)C3)s2)c1.
What is the InChIKey of Y54?
The InChIKey is IGVYCVBUHQMNRZ-QNIAMRLHSA-N. The full InChI is InChI=1S/C29H36N4O2S/c1-18-6-7-23(33-24-15-30-16-24)14-27(18)29(35)32-19(2)20-4-3-5-21(12-20)28-11-10-26(36-28)17-31-22-8-9-25(34)13-22/h3-7,10-12,14,19,22,24-25,30-31,33-34H,8-9,13,15-17H2,1-2H3,(H,32,35)/t19-,22-,25+/m1/s1.
What are the key properties of Y54?
Y54 has a molecular weight of 504.70 g/mol, XLogP of 4.60, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Y54 is sourced from PubChem (CID 155801621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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