3-[[(2S)-2,3-dihydroxypropyl]amino]-N-[(3S)-5-[[4-[2-[(2-hydroxyethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-8-methylsulfanyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-methylbutanamide

C35H45N5O6S2 — CID 22877385

IUPAC3-[[(2S)-2,3-dihydroxypropyl]amino]-N-[(3S)-5-[[4-[2-[(2-hydroxyethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-8-methylsulfanyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-methylbutanamide
SMILESCSc1ccc2c(c1)SC[C@@H](NC(=O)CC(C)(C)NC[C@H](O)CO)C(=O)N2Cc1ccc(-c2ccccc2CNC(=O)NCCO)cc1
InChIInChI=1S/C35H45N5O6S2/c1-35(2,38-19-26(43)21-42)17-32(44)39-29-22-48-31-16-27(47-3)12-13-30(31)40(33(29)45)20-23-8-10-24(11-9-23)28-7-5-4-6-25(28)18-37-34(46)36-14-15-41/h4-13,16,26,29,38,41-43H,14-15,17-22H2,1-3H3,(H,39,44)(H2,36,37,46)/t26-,29+/m0/s1
InChIKeyJSGSJNVRNDUVHJ-LITSAYRRSA-N
MW695.91 g/mol
LogP3.10
Rot. Bonds15

About 3-[[(2S)-2,3-dihydroxypropyl]amino]-N-[(3S)-5-[[4-[2-[(2-hydroxyethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-8-methylsulfanyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-methylbutanamide

3-[[(2S)-2,3-dihydroxypropyl]amino]-N-[(3S)-5-[[4-[2-[(2-hydroxyethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-8-methylsulfanyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-methylbutanamide (PubChem CID 22877385) has the molecular formula C35H45N5O6S2 and a molecular weight of 695.91 g/mol. Its IUPAC name is 3-[[(2S)-2,3-dihydroxypropyl]amino]-N-[(3S)-5-[[4-[2-[(2-hydroxyethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-8-methylsulfanyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-methylbutanamide.

Molecular Properties

Compound Name3-[[(2S)-2,3-dihydroxypropyl]amino]-N-[(3S)-5-[[4-[2-[(2-hydroxyethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-8-methylsulfanyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-methylbutanamide
PubChem CID22877385
Molecular FormulaC35H45N5O6S2
Molecular Weight695.91 g/mol
Exact Mass695.28
IUPAC Name3-[[(2S)-2,3-dihydroxypropyl]amino]-N-[(3S)-5-[[4-[2-[(2-hydroxyethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-8-methylsulfanyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-methylbutanamide
SMILESCSc1ccc2c(c1)SC[C@@H](NC(=O)CC(C)(C)NC[C@H](O)CO)C(=O)N2Cc1ccc(-c2ccccc2CNC(=O)NCCO)cc1
InChIInChI=1S/C35H45N5O6S2/c1-35(2,38-19-26(43)21-42)17-32(44)39-29-22-48-31-16-27(47-3)12-13-30(31)40(33(29)45)20-23-8-10-24(11-9-23)28-7-5-4-6-25(28)18-37-34(46)36-14-15-41/h4-13,16,26,29,38,41-43H,14-15,17-22H2,1-3H3,(H,39,44)(H2,36,37,46)/t26-,29+/m0/s1
InChIKeyJSGSJNVRNDUVHJ-LITSAYRRSA-N
XLogP3.10
TPSA163.26 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.91
LogP ≤ 53.10
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze 3-[[(2S)-2,3-dihydroxypropyl]amino]-N-[(3S)-5-[[4-[2-[(2-hydroxyethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-8-methylsulfanyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-methylbutanamide with MolForge

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Related Compounds

N-[(3S)-5-[[4-[2-[(carbamoylamino)methyl]phenyl]phenyl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanamide
CID 22877372
N-[(3S)-8-fluoro-5-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide
CID 22877366
3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methyl-N-[(3S)-5-[[4-[2-(methylcarbamoylamino)phenyl]phenyl]methyl]-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]butanamide
CID 22850204
3-[[(2S)-2,3-dihydroxypropyl]amino]-N-[(2R)-4-[[4-[2-[(2-hydroxyethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-3-oxo-5H-1,4-benzothiazepin-2-yl]-3-methylbutanamide
CID 22864301
3-[[(2S)-2,3-dihydroxypropyl]amino]-N-[(2R)-8-fluoro-4-[[4-[2-[(2-hydroxyethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-3-oxo-5H-1,4-benzothiazepin-2-yl]-3-methylbutanamide
CID 22864317
methyl N-[[2-[4-[[(3R)-3-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]phenyl]methyl]carbamate
CID 22877303
3-(furan-2-ylmethylamino)-3-methyl-N-[(3R)-1-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-7-methylsulfanyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide
CID 22854400
N-[(3S)-8-fluoro-4-oxo-5-[[4-(2-sulfamoylphenyl)phenyl]methyl]-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide
CID 22854761
N-[(4R)-7-fluoro-2-[[4-[2-[(2-hydroxyethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-3-oxo-4,5-dihydro-1H-2-benzazepin-4-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide
CID 22864234
3-[[(2R)-2-hydroxypropyl]amino]-3-methyl-N-[(3S)-4-oxo-5-[[4-(2-sulfamoylphenyl)phenyl]methyl]-8-(trifluoromethyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]butanamide
CID 22854764
3-(furan-2-ylmethylamino)-N-[(3R)-1-[[4-[2-[(2-hydroxyethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-7-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide
CID 22854394
3-(furan-2-ylmethylamino)-N-[(3R)-1-[[4-[2-[(2-hydroxyethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide
CID 22854396

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2,3-dihydroxypropyl]amino]-N-[(3S)-5-[[4-[2-[(2-hydroxyethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-8-methylsulfanyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-methylbutanamide?
The IUPAC name of 3-[[(2S)-2,3-dihydroxypropyl]amino]-N-[(3S)-5-[[4-[2-[(2-hydroxyethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-8-methylsulfanyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-methylbutanamide (CID 22877385) is 3-[[(2S)-2,3-dihydroxypropyl]amino]-N-[(3S)-5-[[4-[2-[(2-hydroxyethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-8-methylsulfanyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-methylbutanamide.
What is the SMILES notation for 3-[[(2S)-2,3-dihydroxypropyl]amino]-N-[(3S)-5-[[4-[2-[(2-hydroxyethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-8-methylsulfanyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-methylbutanamide?
The canonical SMILES for 3-[[(2S)-2,3-dihydroxypropyl]amino]-N-[(3S)-5-[[4-[2-[(2-hydroxyethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-8-methylsulfanyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-methylbutanamide is CSc1ccc2c(c1)SC[C@@H](NC(=O)CC(C)(C)NC[C@H](O)CO)C(=O)N2Cc1ccc(-c2ccccc2CNC(=O)NCCO)cc1.
What is the InChIKey of 3-[[(2S)-2,3-dihydroxypropyl]amino]-N-[(3S)-5-[[4-[2-[(2-hydroxyethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-8-methylsulfanyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-methylbutanamide?
The InChIKey is JSGSJNVRNDUVHJ-LITSAYRRSA-N. The full InChI is InChI=1S/C35H45N5O6S2/c1-35(2,38-19-26(43)21-42)17-32(44)39-29-22-48-31-16-27(47-3)12-13-30(31)40(33(29)45)20-23-8-10-24(11-9-23)28-7-5-4-6-25(28)18-37-34(46)36-14-15-41/h4-13,16,26,29,38,41-43H,14-15,17-22H2,1-3H3,(H,39,44)(H2,36,37,46)/t26-,29+/m0/s1.
What are the key properties of 3-[[(2S)-2,3-dihydroxypropyl]amino]-N-[(3S)-5-[[4-[2-[(2-hydroxyethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-8-methylsulfanyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-methylbutanamide?
3-[[(2S)-2,3-dihydroxypropyl]amino]-N-[(3S)-5-[[4-[2-[(2-hydroxyethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-8-methylsulfanyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-methylbutanamide has a molecular weight of 695.91 g/mol, XLogP of 3.10, 15 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2,3-dihydroxypropyl]amino]-N-[(3S)-5-[[4-[2-[(2-hydroxyethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-8-methylsulfanyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-3-methylbutanamide is sourced from PubChem (CID 22877385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).