3-methyl-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-3-[[(2R)-2-phenylmethoxypropyl]amino]butanamide

C24H31N3O3S — CID 22855147

IUPAC3-methyl-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-3-[[(2R)-2-phenylmethoxypropyl]amino]butanamide
SMILESC[C@H](CNC(C)(C)CC(=O)N[C@@H]1CSc2ccccc2NC1=O)OCc1ccccc1
InChIInChI=1S/C24H31N3O3S/c1-17(30-15-18-9-5-4-6-10-18)14-25-24(2,3)13-22(28)26-20-16-31-21-12-8-7-11-19(21)27-23(20)29/h4-12,17,20,25H,13-16H2,1-3H3,(H,26,28)(H,27,29)/t17-,20-/m1/s1
InChIKeyBHCASHPUAWIWMS-YLJYHZDGSA-N
MW441.60 g/mol
LogP3.58
Rot. Bonds9

About 3-methyl-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-3-[[(2R)-2-phenylmethoxypropyl]amino]butanamide

3-methyl-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-3-[[(2R)-2-phenylmethoxypropyl]amino]butanamide (PubChem CID 22855147) has the molecular formula C24H31N3O3S and a molecular weight of 441.60 g/mol. Its IUPAC name is 3-methyl-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-3-[[(2R)-2-phenylmethoxypropyl]amino]butanamide.

Molecular Properties

Compound Name3-methyl-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-3-[[(2R)-2-phenylmethoxypropyl]amino]butanamide
PubChem CID22855147
Molecular FormulaC24H31N3O3S
Molecular Weight441.60 g/mol
Exact Mass441.21
IUPAC Name3-methyl-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-3-[[(2R)-2-phenylmethoxypropyl]amino]butanamide
SMILESC[C@H](CNC(C)(C)CC(=O)N[C@@H]1CSc2ccccc2NC1=O)OCc1ccccc1
InChIInChI=1S/C24H31N3O3S/c1-17(30-15-18-9-5-4-6-10-18)14-25-24(2,3)13-22(28)26-20-16-31-21-12-8-7-11-19(21)27-23(20)29/h4-12,17,20,25H,13-16H2,1-3H3,(H,26,28)(H,27,29)/t17-,20-/m1/s1
InChIKeyBHCASHPUAWIWMS-YLJYHZDGSA-N
XLogP3.58
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-methyl-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-3-[[(2R)-2-phenylmethoxypropyl]amino]butanamide with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate
CID 11185493
benzyl N-[(3S)-8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]carbamate
CID 20703161
N-dimethyl-N-[(2S)-1-oxo-1-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)amino]propan-2-yl]boronamidic acid
CID 146779363
2-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)amino]-4-phenylbutanoic acid
CID 13375148
2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]acetamide
CID 122234403
3-methyl-N-[(3R)-2-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-4,5-dihydro-3H-1-benzazepin-3-yl]-3-(2-phenylmethoxypropylamino)butanamide
CID 22851549
tert-butyl 2-[4-[[3-[[3-methyl-3-[[(2R)-2-phenylmethoxypropyl]amino]butanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]benzoate
CID 67789421
2-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 102574709
3-amino-3-methyl-N-[(3R)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]butanamide
CID 18651454
2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]acetamide
CID 55869301
tert-butyl N-(8-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl)carbamate
CID 130003978
benzyl N-(2,5-dioxo-3,4-dihydro-1H-1-benzazepin-3-yl)carbamate
CID 118564381

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-3-[[(2R)-2-phenylmethoxypropyl]amino]butanamide?
The IUPAC name of 3-methyl-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-3-[[(2R)-2-phenylmethoxypropyl]amino]butanamide (CID 22855147) is 3-methyl-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-3-[[(2R)-2-phenylmethoxypropyl]amino]butanamide.
What is the SMILES notation for 3-methyl-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-3-[[(2R)-2-phenylmethoxypropyl]amino]butanamide?
The canonical SMILES for 3-methyl-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-3-[[(2R)-2-phenylmethoxypropyl]amino]butanamide is C[C@H](CNC(C)(C)CC(=O)N[C@@H]1CSc2ccccc2NC1=O)OCc1ccccc1.
What is the InChIKey of 3-methyl-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-3-[[(2R)-2-phenylmethoxypropyl]amino]butanamide?
The InChIKey is BHCASHPUAWIWMS-YLJYHZDGSA-N. The full InChI is InChI=1S/C24H31N3O3S/c1-17(30-15-18-9-5-4-6-10-18)14-25-24(2,3)13-22(28)26-20-16-31-21-12-8-7-11-19(21)27-23(20)29/h4-12,17,20,25H,13-16H2,1-3H3,(H,26,28)(H,27,29)/t17-,20-/m1/s1.
What are the key properties of 3-methyl-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-3-[[(2R)-2-phenylmethoxypropyl]amino]butanamide?
3-methyl-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-3-[[(2R)-2-phenylmethoxypropyl]amino]butanamide has a molecular weight of 441.60 g/mol, XLogP of 3.58, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]-3-[[(2R)-2-phenylmethoxypropyl]amino]butanamide is sourced from PubChem (CID 22855147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).