(2S)-N-[(2S,7R,9S,13S)-4-[2-(4-bromophenyl)ethyl]-14-oxo-1,4-diazatricyclo[7.5.0.02,7]tetradecan-13-yl]-2-(methylamino)propanamide

C24H35BrN4O2 — CID 90654405

IUPAC(2S)-N-[(2S,7R,9S,13S)-4-[2-(4-bromophenyl)ethyl]-14-oxo-1,4-diazatricyclo[7.5.0.02,7]tetradecan-13-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(CCc4ccc(Br)cc4)C[C@H]3N2C1=O
InChIInChI=1S/C24H35BrN4O2/c1-16(26-2)23(30)27-21-5-3-4-20-14-18-11-13-28(15-22(18)29(20)24(21)31)12-10-17-6-8-19(25)9-7-17/h6-9,16,18,20-22,26H,3-5,10-15H2,1-2H3,(H,27,30)/t16-,18+,20-,21-,22+/m0/s1
InChIKeyBCFKWSBDCRMWRK-ORDMVQLLSA-N
MW491.47 g/mol
LogP2.56
Rot. Bonds6

About (2S)-N-[(2S,7R,9S,13S)-4-[2-(4-bromophenyl)ethyl]-14-oxo-1,4-diazatricyclo[7.5.0.02,7]tetradecan-13-yl]-2-(methylamino)propanamide

(2S)-N-[(2S,7R,9S,13S)-4-[2-(4-bromophenyl)ethyl]-14-oxo-1,4-diazatricyclo[7.5.0.02,7]tetradecan-13-yl]-2-(methylamino)propanamide (PubChem CID 90654405) has the molecular formula C24H35BrN4O2 and a molecular weight of 491.47 g/mol. Its IUPAC name is (2S)-N-[(2S,7R,9S,13S)-4-[2-(4-bromophenyl)ethyl]-14-oxo-1,4-diazatricyclo[7.5.0.02,7]tetradecan-13-yl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S,7R,9S,13S)-4-[2-(4-bromophenyl)ethyl]-14-oxo-1,4-diazatricyclo[7.5.0.02,7]tetradecan-13-yl]-2-(methylamino)propanamide
PubChem CID90654405
Molecular FormulaC24H35BrN4O2
Molecular Weight491.47 g/mol
Exact Mass490.19
IUPAC Name(2S)-N-[(2S,7R,9S,13S)-4-[2-(4-bromophenyl)ethyl]-14-oxo-1,4-diazatricyclo[7.5.0.02,7]tetradecan-13-yl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(CCc4ccc(Br)cc4)C[C@H]3N2C1=O
InChIInChI=1S/C24H35BrN4O2/c1-16(26-2)23(30)27-21-5-3-4-20-14-18-11-13-28(15-22(18)29(20)24(21)31)12-10-17-6-8-19(25)9-7-17/h6-9,16,18,20-22,26H,3-5,10-15H2,1-2H3,(H,27,30)/t16-,18+,20-,21-,22+/m0/s1
InChIKeyBCFKWSBDCRMWRK-ORDMVQLLSA-N
XLogP2.56
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.47
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[(2S,7R,9S,13S)-4-[2-(4-bromophenyl)ethyl]-14-oxo-1,4-diazatricyclo[7.5.0.02,7]tetradecan-13-yl]-2-(methylamino)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,7R,9S,13S)-4-[2-(4-bromophenyl)ethyl]-14-oxo-1,4-diazatricyclo[7.5.0.02,7]tetradecan-13-yl]-2-(methylamino)propanamide?
The IUPAC name of (2S)-N-[(2S,7R,9S,13S)-4-[2-(4-bromophenyl)ethyl]-14-oxo-1,4-diazatricyclo[7.5.0.02,7]tetradecan-13-yl]-2-(methylamino)propanamide (CID 90654405) is (2S)-N-[(2S,7R,9S,13S)-4-[2-(4-bromophenyl)ethyl]-14-oxo-1,4-diazatricyclo[7.5.0.02,7]tetradecan-13-yl]-2-(methylamino)propanamide.
What is the SMILES notation for (2S)-N-[(2S,7R,9S,13S)-4-[2-(4-bromophenyl)ethyl]-14-oxo-1,4-diazatricyclo[7.5.0.02,7]tetradecan-13-yl]-2-(methylamino)propanamide?
The canonical SMILES for (2S)-N-[(2S,7R,9S,13S)-4-[2-(4-bromophenyl)ethyl]-14-oxo-1,4-diazatricyclo[7.5.0.02,7]tetradecan-13-yl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2C[C@H]3CCN(CCc4ccc(Br)cc4)C[C@H]3N2C1=O.
What is the InChIKey of (2S)-N-[(2S,7R,9S,13S)-4-[2-(4-bromophenyl)ethyl]-14-oxo-1,4-diazatricyclo[7.5.0.02,7]tetradecan-13-yl]-2-(methylamino)propanamide?
The InChIKey is BCFKWSBDCRMWRK-ORDMVQLLSA-N. The full InChI is InChI=1S/C24H35BrN4O2/c1-16(26-2)23(30)27-21-5-3-4-20-14-18-11-13-28(15-22(18)29(20)24(21)31)12-10-17-6-8-19(25)9-7-17/h6-9,16,18,20-22,26H,3-5,10-15H2,1-2H3,(H,27,30)/t16-,18+,20-,21-,22+/m0/s1.
What are the key properties of (2S)-N-[(2S,7R,9S,13S)-4-[2-(4-bromophenyl)ethyl]-14-oxo-1,4-diazatricyclo[7.5.0.02,7]tetradecan-13-yl]-2-(methylamino)propanamide?
(2S)-N-[(2S,7R,9S,13S)-4-[2-(4-bromophenyl)ethyl]-14-oxo-1,4-diazatricyclo[7.5.0.02,7]tetradecan-13-yl]-2-(methylamino)propanamide has a molecular weight of 491.47 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S,7R,9S,13S)-4-[2-(4-bromophenyl)ethyl]-14-oxo-1,4-diazatricyclo[7.5.0.02,7]tetradecan-13-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 90654405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).