(2S)-N-[[2-[[bis(2-hydroxyethyl)amino]methyl]-5-chlorophenyl]methyl]-1-(9-hydroxyfluorene-9-carbonyl)pyrrolidine-2-carboxamide

C31H34ClN3O5 — CID 12021268

IUPAC(2S)-N-[[2-[[bis(2-hydroxyethyl)amino]methyl]-5-chlorophenyl]methyl]-1-(9-hydroxyfluorene-9-carbonyl)pyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(Cl)ccc1CN(CCO)CCO)[C@@H]1CCCN1C(=O)C1(O)c2ccccc2-c2ccccc21
InChIInChI=1S/C31H34ClN3O5/c32-23-12-11-21(20-34(14-16-36)15-17-37)22(18-23)19-33-29(38)28-10-5-13-35(28)30(39)31(40)26-8-3-1-6-24(26)25-7-2-4-9-27(25)31/h1-4,6-9,11-12,18,28,36-37,40H,5,10,13-17,19-20H2,(H,33,38)/t28-/m0/s1
InChIKeyWQSPBNHODOJGDR-NDEPHWFRSA-N
MW564.08 g/mol
LogP2.65
Rot. Bonds10

About (2S)-N-[[2-[[bis(2-hydroxyethyl)amino]methyl]-5-chlorophenyl]methyl]-1-(9-hydroxyfluorene-9-carbonyl)pyrrolidine-2-carboxamide

(2S)-N-[[2-[[bis(2-hydroxyethyl)amino]methyl]-5-chlorophenyl]methyl]-1-(9-hydroxyfluorene-9-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 12021268) has the molecular formula C31H34ClN3O5 and a molecular weight of 564.08 g/mol. Its IUPAC name is (2S)-N-[[2-[[bis(2-hydroxyethyl)amino]methyl]-5-chlorophenyl]methyl]-1-(9-hydroxyfluorene-9-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[2-[[bis(2-hydroxyethyl)amino]methyl]-5-chlorophenyl]methyl]-1-(9-hydroxyfluorene-9-carbonyl)pyrrolidine-2-carboxamide
PubChem CID12021268
Molecular FormulaC31H34ClN3O5
Molecular Weight564.08 g/mol
Exact Mass563.22
IUPAC Name(2S)-N-[[2-[[bis(2-hydroxyethyl)amino]methyl]-5-chlorophenyl]methyl]-1-(9-hydroxyfluorene-9-carbonyl)pyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(Cl)ccc1CN(CCO)CCO)[C@@H]1CCCN1C(=O)C1(O)c2ccccc2-c2ccccc21
InChIInChI=1S/C31H34ClN3O5/c32-23-12-11-21(20-34(14-16-36)15-17-37)22(18-23)19-33-29(38)28-10-5-13-35(28)30(39)31(40)26-8-3-1-6-24(26)25-7-2-4-9-27(25)31/h1-4,6-9,11-12,18,28,36-37,40H,5,10,13-17,19-20H2,(H,33,38)/t28-/m0/s1
InChIKeyWQSPBNHODOJGDR-NDEPHWFRSA-N
XLogP2.65
TPSA113.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.08
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[[4-chloro-2-[[[(2S)-1-[(5R)-5-hydroxyindeno[1,2-c]pyridine-5-carbonyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamate
CID 11342200
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(7-chloro-5-hydroxyindeno[1,2-b]pyridine-5-carbonyl)pyrrolidine-2-carboxamide
CID 11181141
N-[[4-chloro-2-[[[(2S)-1-(5-hydroxyindeno[1,2-b]pyridine-5-carbonyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]-1-[(2-methylpropan-2-yl)oxy]methanimidate
CID 59908982
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(2-hydroxyacetyl)pyrrolidine-2-carboxamide
CID 75010216
(2S)-1-[[5-chloro-2-[(2-hydroxyethylamino)methyl]phenyl]methyl]-N-(9-hydroxyfluorene-9-carbonyl)pyrrolidine-2-carboxamide
CID 70072555
N-[(2,4-dichlorophenyl)methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 17431239
N-[[2-(1-aminoethyl)-5-chlorophenyl]methyl]-1-(2-cyclohexylacetyl)pyrrolidine-2-carboxamide
CID 142148870
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 10136556
(2S)-N-[(5-chloro-2-ethylphenyl)methyl]-1-(7-hydroxy-5,6-dihydrocyclopenta[b]pyridine-7-carbonyl)pyrrolidine-2-carboxamide
CID 118491017
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxamide
CID 23560056
tert-butyl-[[4-chloro-2-[[[(2S)-1-(pyrimidine-2-carbonyl)pyrrolidine-2-carbonyl]amino]methyl]phenyl]methyl]carbamic acid
CID 118482702
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(pyrimidine-2-carbonyl)pyrrolidine-2-carboxamide
CID 140695741

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[2-[[bis(2-hydroxyethyl)amino]methyl]-5-chlorophenyl]methyl]-1-(9-hydroxyfluorene-9-carbonyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[[2-[[bis(2-hydroxyethyl)amino]methyl]-5-chlorophenyl]methyl]-1-(9-hydroxyfluorene-9-carbonyl)pyrrolidine-2-carboxamide (CID 12021268) is (2S)-N-[[2-[[bis(2-hydroxyethyl)amino]methyl]-5-chlorophenyl]methyl]-1-(9-hydroxyfluorene-9-carbonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[[2-[[bis(2-hydroxyethyl)amino]methyl]-5-chlorophenyl]methyl]-1-(9-hydroxyfluorene-9-carbonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[[2-[[bis(2-hydroxyethyl)amino]methyl]-5-chlorophenyl]methyl]-1-(9-hydroxyfluorene-9-carbonyl)pyrrolidine-2-carboxamide is O=C(NCc1cc(Cl)ccc1CN(CCO)CCO)[C@@H]1CCCN1C(=O)C1(O)c2ccccc2-c2ccccc21.
What is the InChIKey of (2S)-N-[[2-[[bis(2-hydroxyethyl)amino]methyl]-5-chlorophenyl]methyl]-1-(9-hydroxyfluorene-9-carbonyl)pyrrolidine-2-carboxamide?
The InChIKey is WQSPBNHODOJGDR-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H34ClN3O5/c32-23-12-11-21(20-34(14-16-36)15-17-37)22(18-23)19-33-29(38)28-10-5-13-35(28)30(39)31(40)26-8-3-1-6-24(26)25-7-2-4-9-27(25)31/h1-4,6-9,11-12,18,28,36-37,40H,5,10,13-17,19-20H2,(H,33,38)/t28-/m0/s1.
What are the key properties of (2S)-N-[[2-[[bis(2-hydroxyethyl)amino]methyl]-5-chlorophenyl]methyl]-1-(9-hydroxyfluorene-9-carbonyl)pyrrolidine-2-carboxamide?
(2S)-N-[[2-[[bis(2-hydroxyethyl)amino]methyl]-5-chlorophenyl]methyl]-1-(9-hydroxyfluorene-9-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 564.08 g/mol, XLogP of 2.65, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[2-[[bis(2-hydroxyethyl)amino]methyl]-5-chlorophenyl]methyl]-1-(9-hydroxyfluorene-9-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 12021268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).