2-[2-(aminomethyl)-5-chloro-3-[(2S)-1-(9-hydroxyfluorene-9-carbonyl)pyrrolidine-2-carbonyl]phenyl]-2-hydroxy-2-phenylacetamide

C34H30ClN3O5 — CID 139991813

IUPAC2-[2-(aminomethyl)-5-chloro-3-[(2S)-1-(9-hydroxyfluorene-9-carbonyl)pyrrolidine-2-carbonyl]phenyl]-2-hydroxy-2-phenylacetamide
SMILESNCc1c(C(=O)[C@@H]2CCCN2C(=O)C2(O)c3ccccc3-c3ccccc32)cc(Cl)cc1C(O)(C(N)=O)c1ccccc1
InChIInChI=1S/C34H30ClN3O5/c35-21-17-24(25(19-36)28(18-21)33(42,31(37)40)20-9-2-1-3-10-20)30(39)29-15-8-16-38(29)32(41)34(43)26-13-6-4-11-22(26)23-12-5-7-14-27(23)34/h1-7,9-14,17-18,29,42-43H,8,15-16,19,36H2,(H2,37,40)/t29-,33?/m0/s1
InChIKeyRMMWIAMNEYBOFJ-WXTKOERCSA-N
MW596.08 g/mol
LogP3.61
Rot. Bonds7

About 2-[2-(aminomethyl)-5-chloro-3-[(2S)-1-(9-hydroxyfluorene-9-carbonyl)pyrrolidine-2-carbonyl]phenyl]-2-hydroxy-2-phenylacetamide

2-[2-(aminomethyl)-5-chloro-3-[(2S)-1-(9-hydroxyfluorene-9-carbonyl)pyrrolidine-2-carbonyl]phenyl]-2-hydroxy-2-phenylacetamide (PubChem CID 139991813) has the molecular formula C34H30ClN3O5 and a molecular weight of 596.08 g/mol. Its IUPAC name is 2-[2-(aminomethyl)-5-chloro-3-[(2S)-1-(9-hydroxyfluorene-9-carbonyl)pyrrolidine-2-carbonyl]phenyl]-2-hydroxy-2-phenylacetamide.

Molecular Properties

Compound Name2-[2-(aminomethyl)-5-chloro-3-[(2S)-1-(9-hydroxyfluorene-9-carbonyl)pyrrolidine-2-carbonyl]phenyl]-2-hydroxy-2-phenylacetamide
PubChem CID139991813
Molecular FormulaC34H30ClN3O5
Molecular Weight596.08 g/mol
Exact Mass595.19
IUPAC Name2-[2-(aminomethyl)-5-chloro-3-[(2S)-1-(9-hydroxyfluorene-9-carbonyl)pyrrolidine-2-carbonyl]phenyl]-2-hydroxy-2-phenylacetamide
SMILESNCc1c(C(=O)[C@@H]2CCCN2C(=O)C2(O)c3ccccc3-c3ccccc32)cc(Cl)cc1C(O)(C(N)=O)c1ccccc1
InChIInChI=1S/C34H30ClN3O5/c35-21-17-24(25(19-36)28(18-21)33(42,31(37)40)20-9-2-1-3-10-20)30(39)29-15-8-16-38(29)32(41)34(43)26-13-6-4-11-22(26)23-12-5-7-14-27(23)34/h1-7,9-14,17-18,29,42-43H,8,15-16,19,36H2,(H2,37,40)/t29-,33?/m0/s1
InChIKeyRMMWIAMNEYBOFJ-WXTKOERCSA-N
XLogP3.61
TPSA146.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.08
LogP ≤ 53.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)-5-chloro-3-[(2S)-1-(9-hydroxyfluorene-9-carbonyl)pyrrolidine-2-carbonyl]phenyl]-2-hydroxy-2-phenylacetamide?
The IUPAC name of 2-[2-(aminomethyl)-5-chloro-3-[(2S)-1-(9-hydroxyfluorene-9-carbonyl)pyrrolidine-2-carbonyl]phenyl]-2-hydroxy-2-phenylacetamide (CID 139991813) is 2-[2-(aminomethyl)-5-chloro-3-[(2S)-1-(9-hydroxyfluorene-9-carbonyl)pyrrolidine-2-carbonyl]phenyl]-2-hydroxy-2-phenylacetamide.
What is the SMILES notation for 2-[2-(aminomethyl)-5-chloro-3-[(2S)-1-(9-hydroxyfluorene-9-carbonyl)pyrrolidine-2-carbonyl]phenyl]-2-hydroxy-2-phenylacetamide?
The canonical SMILES for 2-[2-(aminomethyl)-5-chloro-3-[(2S)-1-(9-hydroxyfluorene-9-carbonyl)pyrrolidine-2-carbonyl]phenyl]-2-hydroxy-2-phenylacetamide is NCc1c(C(=O)[C@@H]2CCCN2C(=O)C2(O)c3ccccc3-c3ccccc32)cc(Cl)cc1C(O)(C(N)=O)c1ccccc1.
What is the InChIKey of 2-[2-(aminomethyl)-5-chloro-3-[(2S)-1-(9-hydroxyfluorene-9-carbonyl)pyrrolidine-2-carbonyl]phenyl]-2-hydroxy-2-phenylacetamide?
The InChIKey is RMMWIAMNEYBOFJ-WXTKOERCSA-N. The full InChI is InChI=1S/C34H30ClN3O5/c35-21-17-24(25(19-36)28(18-21)33(42,31(37)40)20-9-2-1-3-10-20)30(39)29-15-8-16-38(29)32(41)34(43)26-13-6-4-11-22(26)23-12-5-7-14-27(23)34/h1-7,9-14,17-18,29,42-43H,8,15-16,19,36H2,(H2,37,40)/t29-,33?/m0/s1.
What are the key properties of 2-[2-(aminomethyl)-5-chloro-3-[(2S)-1-(9-hydroxyfluorene-9-carbonyl)pyrrolidine-2-carbonyl]phenyl]-2-hydroxy-2-phenylacetamide?
2-[2-(aminomethyl)-5-chloro-3-[(2S)-1-(9-hydroxyfluorene-9-carbonyl)pyrrolidine-2-carbonyl]phenyl]-2-hydroxy-2-phenylacetamide has a molecular weight of 596.08 g/mol, XLogP of 3.61, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)-5-chloro-3-[(2S)-1-(9-hydroxyfluorene-9-carbonyl)pyrrolidine-2-carbonyl]phenyl]-2-hydroxy-2-phenylacetamide is sourced from PubChem (CID 139991813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).