(2S)-2-amino-N-[[2-fluoro-5-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-3-phenylmethoxypropanamide

C27H28FN7O2 — CID 67525969

IUPAC(2S)-2-amino-N-[[2-fluoro-5-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-3-phenylmethoxypropanamide
SMILESCNc1nc2[nH]c(-c3ccc(F)c(CNC(=O)[C@@H](N)COCc4ccccc4)c3)cc2c2c1ncn2C
InChIInChI=1S/C27H28FN7O2/c1-30-26-23-24(35(2)15-32-23)19-11-22(33-25(19)34-26)17-8-9-20(28)18(10-17)12-31-27(36)21(29)14-37-13-16-6-4-3-5-7-16/h3-11,15,21H,12-14,29H2,1-2H3,(H,31,36)(H2,30,33,34)/t21-/m0/s1
InChIKeyBPILSVIWMFZOJJ-NRFANRHFSA-N
MW501.57 g/mol
LogP3.46
Rot. Bonds9

About (2S)-2-amino-N-[[2-fluoro-5-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-3-phenylmethoxypropanamide

(2S)-2-amino-N-[[2-fluoro-5-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-3-phenylmethoxypropanamide (PubChem CID 67525969) has the molecular formula C27H28FN7O2 and a molecular weight of 501.57 g/mol. Its IUPAC name is (2S)-2-amino-N-[[2-fluoro-5-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-3-phenylmethoxypropanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[[2-fluoro-5-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-3-phenylmethoxypropanamide
PubChem CID67525969
Molecular FormulaC27H28FN7O2
Molecular Weight501.57 g/mol
Exact Mass501.23
IUPAC Name(2S)-2-amino-N-[[2-fluoro-5-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-3-phenylmethoxypropanamide
SMILESCNc1nc2[nH]c(-c3ccc(F)c(CNC(=O)[C@@H](N)COCc4ccccc4)c3)cc2c2c1ncn2C
InChIInChI=1S/C27H28FN7O2/c1-30-26-23-24(35(2)15-32-23)19-11-22(33-25(19)34-26)17-8-9-20(28)18(10-17)12-31-27(36)21(29)14-37-13-16-6-4-3-5-7-16/h3-11,15,21H,12-14,29H2,1-2H3,(H,31,36)(H2,30,33,34)/t21-/m0/s1
InChIKeyBPILSVIWMFZOJJ-NRFANRHFSA-N
XLogP3.46
TPSA122.88 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.57
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S)-2-amino-N-[[2-fluoro-5-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-3-phenylmethoxypropanamide 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)-2-amino-N-[[2-fluoro-5-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-3-phenylmethoxypropanamide?
The IUPAC name of (2S)-2-amino-N-[[2-fluoro-5-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-3-phenylmethoxypropanamide (CID 67525969) is (2S)-2-amino-N-[[2-fluoro-5-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-3-phenylmethoxypropanamide.
What is the SMILES notation for (2S)-2-amino-N-[[2-fluoro-5-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-3-phenylmethoxypropanamide?
The canonical SMILES for (2S)-2-amino-N-[[2-fluoro-5-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-3-phenylmethoxypropanamide is CNc1nc2[nH]c(-c3ccc(F)c(CNC(=O)[C@@H](N)COCc4ccccc4)c3)cc2c2c1ncn2C.
What is the InChIKey of (2S)-2-amino-N-[[2-fluoro-5-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-3-phenylmethoxypropanamide?
The InChIKey is BPILSVIWMFZOJJ-NRFANRHFSA-N. The full InChI is InChI=1S/C27H28FN7O2/c1-30-26-23-24(35(2)15-32-23)19-11-22(33-25(19)34-26)17-8-9-20(28)18(10-17)12-31-27(36)21(29)14-37-13-16-6-4-3-5-7-16/h3-11,15,21H,12-14,29H2,1-2H3,(H,31,36)(H2,30,33,34)/t21-/m0/s1.
What are the key properties of (2S)-2-amino-N-[[2-fluoro-5-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-3-phenylmethoxypropanamide?
(2S)-2-amino-N-[[2-fluoro-5-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-3-phenylmethoxypropanamide has a molecular weight of 501.57 g/mol, XLogP of 3.46, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[[2-fluoro-5-[3-methyl-7-(methylamino)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]phenyl]methyl]-3-phenylmethoxypropanamide is sourced from PubChem (CID 67525969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).