2-amino-N-[(3S)-5-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropanamide

C28H30FN5O3S — CID 22877330

IUPAC2-amino-N-[(3S)-5-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropanamide
SMILESCC(C)(N)C(=O)N[C@@H]1CSc2cc(F)ccc2N(Cc2ccc(-c3ccccc3CNC(N)=O)cc2)C1=O
InChIInChI=1S/C28H30FN5O3S/c1-28(2,31)26(36)33-22-16-38-24-13-20(29)11-12-23(24)34(25(22)35)15-17-7-9-18(10-8-17)21-6-4-3-5-19(21)14-32-27(30)37/h3-13,22H,14-16,31H2,1-2H3,(H,33,36)(H3,30,32,37)/t22-/m1/s1
InChIKeyFLUVZVCKQKAZMW-JOCHJYFZSA-N
MW535.65 g/mol
LogP3.52
Rot. Bonds7

About 2-amino-N-[(3S)-5-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropanamide

2-amino-N-[(3S)-5-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropanamide (PubChem CID 22877330) has the molecular formula C28H30FN5O3S and a molecular weight of 535.65 g/mol. Its IUPAC name is 2-amino-N-[(3S)-5-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropanamide.

Molecular Properties

Compound Name2-amino-N-[(3S)-5-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropanamide
PubChem CID22877330
Molecular FormulaC28H30FN5O3S
Molecular Weight535.65 g/mol
Exact Mass535.21
IUPAC Name2-amino-N-[(3S)-5-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropanamide
SMILESCC(C)(N)C(=O)N[C@@H]1CSc2cc(F)ccc2N(Cc2ccc(-c3ccccc3CNC(N)=O)cc2)C1=O
InChIInChI=1S/C28H30FN5O3S/c1-28(2,31)26(36)33-22-16-38-24-13-20(29)11-12-23(24)34(25(22)35)15-17-7-9-18(10-8-17)21-6-4-3-5-19(21)14-32-27(30)37/h3-13,22H,14-16,31H2,1-2H3,(H,33,36)(H3,30,32,37)/t22-/m1/s1
InChIKeyFLUVZVCKQKAZMW-JOCHJYFZSA-N
XLogP3.52
TPSA130.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.65
LogP ≤ 53.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-amino-N-[(3S)-5-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropanamide with MolForge

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Related Compounds

Monatepil
CID 60810
(2R)-N-(2-aminoethyl)-3-naphthalen-2-yl-2-[[2-(1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl)acetyl]amino]propanamide
CID 10940553
(2S)-N-(2-aminoethyl)-2-[[2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetyl]amino]-3-phenylpropanamide
CID 11113330
N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-[4-(4-fluorophenyl)piperazin-1-yl]propanamide
CID 13656444
N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-[4-(2-fluorophenyl)piperazin-1-yl]butanamide
CID 13656509
N-(3-Methylphenyl)-2-(4-oxo-2-phenyl-2,3,4,5-tetrahydro-1,5-benzothiazepin-5-YL)acetamide
CID 16010377
N-(4-fluorobenzyl)-2-(2-methyl-1,1-dioxido-4-oxo-3,4-dihydrobenzo[b][1,4]thiazepin-5(2H)-yl)acetamide
CID 20890375
N-(4-ethylphenyl)-2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetamide
CID 16010341
(2S)-N-[(3R)-9-amino-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-(methylamino)propanamide
CID 73058101
N-(4-ethylphenyl)-2-(4-oxo-2-phenyl-3,4-dihydrobenzo[b][1,4]thiazepin-5(2H)-yl)acetamide
CID 16010395
N-(2,4-difluorophenyl)-2-(4-oxo-2-phenyl-2,3,4,5-tetrahydro-1,5-benzothiazepin-5-yl)acetamide
CID 16815041
2-(4-oxo-3,4-dihydro-1,5-benzothiazepin-5(2H)-yl)-N-(2-phenylpropyl)acetamide
CID 20881566

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(3S)-5-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropanamide?
The IUPAC name of 2-amino-N-[(3S)-5-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropanamide (CID 22877330) is 2-amino-N-[(3S)-5-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropanamide.
What is the SMILES notation for 2-amino-N-[(3S)-5-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropanamide?
The canonical SMILES for 2-amino-N-[(3S)-5-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropanamide is CC(C)(N)C(=O)N[C@@H]1CSc2cc(F)ccc2N(Cc2ccc(-c3ccccc3CNC(N)=O)cc2)C1=O.
What is the InChIKey of 2-amino-N-[(3S)-5-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropanamide?
The InChIKey is FLUVZVCKQKAZMW-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H30FN5O3S/c1-28(2,31)26(36)33-22-16-38-24-13-20(29)11-12-23(24)34(25(22)35)15-17-7-9-18(10-8-17)21-6-4-3-5-19(21)14-32-27(30)37/h3-13,22H,14-16,31H2,1-2H3,(H,33,36)(H3,30,32,37)/t22-/m1/s1.
What are the key properties of 2-amino-N-[(3S)-5-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropanamide?
2-amino-N-[(3S)-5-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropanamide has a molecular weight of 535.65 g/mol, XLogP of 3.52, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(3S)-5-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-8-fluoro-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-2-methylpropanamide is sourced from PubChem (CID 22877330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).