(2S)-N-[(4-aminocyclohexyl)methyl]-1-[2-(9H-fluoren-9-yl)acetyl]pyrrolidine-2-carboxamide

C27H33N3O2 — CID 10502821

IUPAC(2S)-N-[(4-aminocyclohexyl)methyl]-1-[2-(9H-fluoren-9-yl)acetyl]pyrrolidine-2-carboxamide
SMILESNC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)CC2c3ccccc3-c3ccccc32)CC1
InChIInChI=1S/C27H33N3O2/c28-19-13-11-18(12-14-19)17-29-27(32)25-10-5-15-30(25)26(31)16-24-22-8-3-1-6-20(22)21-7-2-4-9-23(21)24/h1-4,6-9,18-19,24-25H,5,10-17,28H2,(H,29,32)/t18?,19?,25-/m0/s1
InChIKeyAQEUHBJRRKZFBK-BRVOVERQSA-N
MW431.58 g/mol
LogP3.81
Rot. Bonds5

About (2S)-N-[(4-aminocyclohexyl)methyl]-1-[2-(9H-fluoren-9-yl)acetyl]pyrrolidine-2-carboxamide

(2S)-N-[(4-aminocyclohexyl)methyl]-1-[2-(9H-fluoren-9-yl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 10502821) has the molecular formula C27H33N3O2 and a molecular weight of 431.58 g/mol. Its IUPAC name is (2S)-N-[(4-aminocyclohexyl)methyl]-1-[2-(9H-fluoren-9-yl)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(4-aminocyclohexyl)methyl]-1-[2-(9H-fluoren-9-yl)acetyl]pyrrolidine-2-carboxamide
PubChem CID10502821
Molecular FormulaC27H33N3O2
Molecular Weight431.58 g/mol
Exact Mass431.26
IUPAC Name(2S)-N-[(4-aminocyclohexyl)methyl]-1-[2-(9H-fluoren-9-yl)acetyl]pyrrolidine-2-carboxamide
SMILESNC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)CC2c3ccccc3-c3ccccc32)CC1
InChIInChI=1S/C27H33N3O2/c28-19-13-11-18(12-14-19)17-29-27(32)25-10-5-15-30(25)26(31)16-24-22-8-3-1-6-20(22)21-7-2-4-9-23(21)24/h1-4,6-9,18-19,24-25H,5,10-17,28H2,(H,29,32)/t18?,19?,25-/m0/s1
InChIKeyAQEUHBJRRKZFBK-BRVOVERQSA-N
XLogP3.81
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4-aminocyclohexyl)methyl]-1-[2-(9H-fluoren-9-yl)acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(4-aminocyclohexyl)methyl]-1-[2-(9H-fluoren-9-yl)acetyl]pyrrolidine-2-carboxamide (CID 10502821) is (2S)-N-[(4-aminocyclohexyl)methyl]-1-[2-(9H-fluoren-9-yl)acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(4-aminocyclohexyl)methyl]-1-[2-(9H-fluoren-9-yl)acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(4-aminocyclohexyl)methyl]-1-[2-(9H-fluoren-9-yl)acetyl]pyrrolidine-2-carboxamide is NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)CC2c3ccccc3-c3ccccc32)CC1.
What is the InChIKey of (2S)-N-[(4-aminocyclohexyl)methyl]-1-[2-(9H-fluoren-9-yl)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is AQEUHBJRRKZFBK-BRVOVERQSA-N. The full InChI is InChI=1S/C27H33N3O2/c28-19-13-11-18(12-14-19)17-29-27(32)25-10-5-15-30(25)26(31)16-24-22-8-3-1-6-20(22)21-7-2-4-9-23(21)24/h1-4,6-9,18-19,24-25H,5,10-17,28H2,(H,29,32)/t18?,19?,25-/m0/s1.
What are the key properties of (2S)-N-[(4-aminocyclohexyl)methyl]-1-[2-(9H-fluoren-9-yl)acetyl]pyrrolidine-2-carboxamide?
(2S)-N-[(4-aminocyclohexyl)methyl]-1-[2-(9H-fluoren-9-yl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 431.58 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4-aminocyclohexyl)methyl]-1-[2-(9H-fluoren-9-yl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 10502821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).