(2S)-1-[[5-chloro-2-[(2-hydroxyethylamino)methyl]phenyl]methyl]-N-(9-hydroxyfluorene-9-carbonyl)pyrrolidine-2-carboxamide

C29H30ClN3O4 — CID 70072555

IUPAC(2S)-1-[[5-chloro-2-[(2-hydroxyethylamino)methyl]phenyl]methyl]-N-(9-hydroxyfluorene-9-carbonyl)pyrrolidine-2-carboxamide
SMILESO=C(NC(=O)C1(O)c2ccccc2-c2ccccc21)[C@@H]1CCCN1Cc1cc(Cl)ccc1CNCCO
InChIInChI=1S/C29H30ClN3O4/c30-21-12-11-19(17-31-13-15-34)20(16-21)18-33-14-5-10-26(33)27(35)32-28(36)29(37)24-8-3-1-6-22(24)23-7-2-4-9-25(23)29/h1-4,6-9,11-12,16,26,31,34,37H,5,10,13-15,17-18H2,(H,32,35,36)/t26-/m0/s1
InChIKeyFKXZDDOYPCYJEC-SANMLTNESA-N
MW520.03 g/mol
LogP2.95
Rot. Bonds8

About (2S)-1-[[5-chloro-2-[(2-hydroxyethylamino)methyl]phenyl]methyl]-N-(9-hydroxyfluorene-9-carbonyl)pyrrolidine-2-carboxamide

(2S)-1-[[5-chloro-2-[(2-hydroxyethylamino)methyl]phenyl]methyl]-N-(9-hydroxyfluorene-9-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 70072555) has the molecular formula C29H30ClN3O4 and a molecular weight of 520.03 g/mol. Its IUPAC name is (2S)-1-[[5-chloro-2-[(2-hydroxyethylamino)methyl]phenyl]methyl]-N-(9-hydroxyfluorene-9-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[[5-chloro-2-[(2-hydroxyethylamino)methyl]phenyl]methyl]-N-(9-hydroxyfluorene-9-carbonyl)pyrrolidine-2-carboxamide
PubChem CID70072555
Molecular FormulaC29H30ClN3O4
Molecular Weight520.03 g/mol
Exact Mass519.19
IUPAC Name(2S)-1-[[5-chloro-2-[(2-hydroxyethylamino)methyl]phenyl]methyl]-N-(9-hydroxyfluorene-9-carbonyl)pyrrolidine-2-carboxamide
SMILESO=C(NC(=O)C1(O)c2ccccc2-c2ccccc21)[C@@H]1CCCN1Cc1cc(Cl)ccc1CNCCO
InChIInChI=1S/C29H30ClN3O4/c30-21-12-11-19(17-31-13-15-34)20(16-21)18-33-14-5-10-26(33)27(35)32-28(36)29(37)24-8-3-1-6-22(24)23-7-2-4-9-25(23)29/h1-4,6-9,11-12,16,26,31,34,37H,5,10,13-15,17-18H2,(H,32,35,36)/t26-/m0/s1
InChIKeyFKXZDDOYPCYJEC-SANMLTNESA-N
XLogP2.95
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.03
LogP ≤ 52.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[5-chloro-2-[(2-hydroxyethylamino)methyl]phenyl]methyl]-N-(9-hydroxyfluorene-9-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[[5-chloro-2-[(2-hydroxyethylamino)methyl]phenyl]methyl]-N-(9-hydroxyfluorene-9-carbonyl)pyrrolidine-2-carboxamide (CID 70072555) is (2S)-1-[[5-chloro-2-[(2-hydroxyethylamino)methyl]phenyl]methyl]-N-(9-hydroxyfluorene-9-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[[5-chloro-2-[(2-hydroxyethylamino)methyl]phenyl]methyl]-N-(9-hydroxyfluorene-9-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[[5-chloro-2-[(2-hydroxyethylamino)methyl]phenyl]methyl]-N-(9-hydroxyfluorene-9-carbonyl)pyrrolidine-2-carboxamide is O=C(NC(=O)C1(O)c2ccccc2-c2ccccc21)[C@@H]1CCCN1Cc1cc(Cl)ccc1CNCCO.
What is the InChIKey of (2S)-1-[[5-chloro-2-[(2-hydroxyethylamino)methyl]phenyl]methyl]-N-(9-hydroxyfluorene-9-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is FKXZDDOYPCYJEC-SANMLTNESA-N. The full InChI is InChI=1S/C29H30ClN3O4/c30-21-12-11-19(17-31-13-15-34)20(16-21)18-33-14-5-10-26(33)27(35)32-28(36)29(37)24-8-3-1-6-22(24)23-7-2-4-9-25(23)29/h1-4,6-9,11-12,16,26,31,34,37H,5,10,13-15,17-18H2,(H,32,35,36)/t26-/m0/s1.
What are the key properties of (2S)-1-[[5-chloro-2-[(2-hydroxyethylamino)methyl]phenyl]methyl]-N-(9-hydroxyfluorene-9-carbonyl)pyrrolidine-2-carboxamide?
(2S)-1-[[5-chloro-2-[(2-hydroxyethylamino)methyl]phenyl]methyl]-N-(9-hydroxyfluorene-9-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 520.03 g/mol, XLogP of 2.95, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[5-chloro-2-[(2-hydroxyethylamino)methyl]phenyl]methyl]-N-(9-hydroxyfluorene-9-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 70072555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).