(2S)-2-[[(2S)-2-[[3-(6-chloro-6,7-dihydro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]amino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-(1-methylpiperidin-4-yl)propanamide

C38H51ClN6O6S — CID 142442436

IUPAC(2S)-2-[[(2S)-2-[[3-(6-chloro-6,7-dihydro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]amino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-(1-methylpiperidin-4-yl)propanamide
SMILESCCC(=O)NC(Cc1nc2c(s1)CC(Cl)C=C2)C(=O)N[C@H](C(=O)N[C@@H](CC1CCN(C)CC1)C(=O)N[C@@H]1CCOc2ccccc21)C1CCOCC1
InChIInChI=1S/C38H51ClN6O6S/c1-3-33(46)40-30(22-34-41-28-9-8-25(39)21-32(28)52-34)37(48)44-35(24-12-17-50-18-13-24)38(49)43-29(20-23-10-15-45(2)16-11-23)36(47)42-27-14-19-51-31-7-5-4-6-26(27)31/h4-9,23-25,27,29-30,35H,3,10-22H2,1-2H3,(H,40,46)(H,42,47)(H,43,49)(H,44,48)/t25?,27-,29+,30?,35+/m1/s1
InChIKeySJWQWZYITKTAAK-XIJLZUSUSA-N
MW755.38 g/mol
LogP3.53
Rot. Bonds13

About (2S)-2-[[(2S)-2-[[3-(6-chloro-6,7-dihydro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]amino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-(1-methylpiperidin-4-yl)propanamide

(2S)-2-[[(2S)-2-[[3-(6-chloro-6,7-dihydro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]amino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-(1-methylpiperidin-4-yl)propanamide (PubChem CID 142442436) has the molecular formula C38H51ClN6O6S and a molecular weight of 755.38 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[3-(6-chloro-6,7-dihydro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]amino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-(1-methylpiperidin-4-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[3-(6-chloro-6,7-dihydro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]amino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-(1-methylpiperidin-4-yl)propanamide
PubChem CID142442436
Molecular FormulaC38H51ClN6O6S
Molecular Weight755.38 g/mol
Exact Mass754.33
IUPAC Name(2S)-2-[[(2S)-2-[[3-(6-chloro-6,7-dihydro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]amino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-(1-methylpiperidin-4-yl)propanamide
SMILESCCC(=O)NC(Cc1nc2c(s1)CC(Cl)C=C2)C(=O)N[C@H](C(=O)N[C@@H](CC1CCN(C)CC1)C(=O)N[C@@H]1CCOc2ccccc21)C1CCOCC1
InChIInChI=1S/C38H51ClN6O6S/c1-3-33(46)40-30(22-34-41-28-9-8-25(39)21-32(28)52-34)37(48)44-35(24-12-17-50-18-13-24)38(49)43-29(20-23-10-15-45(2)16-11-23)36(47)42-27-14-19-51-31-7-5-4-6-26(27)31/h4-9,23-25,27,29-30,35H,3,10-22H2,1-2H3,(H,40,46)(H,42,47)(H,43,49)(H,44,48)/t25?,27-,29+,30?,35+/m1/s1
InChIKeySJWQWZYITKTAAK-XIJLZUSUSA-N
XLogP3.53
TPSA150.99 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500755.38
LogP ≤ 53.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2S)-2-[[3-(6-chloro-6,7-dihydro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]amino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-(1-methylpiperidin-4-yl)propanamide with MolForge

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Related Compounds

(2S)-6-amino-2-[[(2S)-2-[[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]hexanamide
CID 142442573
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(6-chloro-1,3-benzothiazol-2-yl)propanoyl]amino]-2-cyclopentylacetyl]amino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-6-(dimethylamino)hexanamide
CID 142442715
(2S)-6-amino-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-[[(2S)-2-[[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]hexanamide
CID 142442643
3-cyclohexyl-N-(3,4-dihydro-2H-chromen-4-yl)-2-[[2-(ethylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]propanamide
CID 20814855
tert-butyl N-[(5S)-5-[[(2S)-2-amino-2-(oxan-4-yl)acetyl]amino]-6-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-6-oxohexyl]carbamate
CID 142442797
tert-butyl 4-[(1S)-1-amino-2-[[(2S)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate
CID 142442542
2-acetamido-N-(3,4-dihydro-2H-chromen-4-yl)-3-methylbutanamide
CID 18115199
(2S)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-[[(2S)-4-methylmorpholin-2-yl]methylamino]propanamide
CID 129461179
2-amino-N-(3,4-dihydro-2H-chromen-4-yl)pentanamide;hydrochloride
CID 119268919
(2S)-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-2-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]propanamide
CID 95344485
N-[(1S)-1-amino-2-cyclohexylethyl]-3-[5-(3-chlorophenyl)-4-methyl-1,3-thiazol-2-yl]-2-(propanoylamino)propanamide
CID 135350690
N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-naphthalen-2-ylsulfanylacetamide
CID 30803635

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[3-(6-chloro-6,7-dihydro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]amino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-(1-methylpiperidin-4-yl)propanamide?
The IUPAC name of (2S)-2-[[(2S)-2-[[3-(6-chloro-6,7-dihydro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]amino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-(1-methylpiperidin-4-yl)propanamide (CID 142442436) is (2S)-2-[[(2S)-2-[[3-(6-chloro-6,7-dihydro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]amino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-(1-methylpiperidin-4-yl)propanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[3-(6-chloro-6,7-dihydro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]amino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-(1-methylpiperidin-4-yl)propanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-[[3-(6-chloro-6,7-dihydro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]amino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-(1-methylpiperidin-4-yl)propanamide is CCC(=O)NC(Cc1nc2c(s1)CC(Cl)C=C2)C(=O)N[C@H](C(=O)N[C@@H](CC1CCN(C)CC1)C(=O)N[C@@H]1CCOc2ccccc21)C1CCOCC1.
What is the InChIKey of (2S)-2-[[(2S)-2-[[3-(6-chloro-6,7-dihydro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]amino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-(1-methylpiperidin-4-yl)propanamide?
The InChIKey is SJWQWZYITKTAAK-XIJLZUSUSA-N. The full InChI is InChI=1S/C38H51ClN6O6S/c1-3-33(46)40-30(22-34-41-28-9-8-25(39)21-32(28)52-34)37(48)44-35(24-12-17-50-18-13-24)38(49)43-29(20-23-10-15-45(2)16-11-23)36(47)42-27-14-19-51-31-7-5-4-6-26(27)31/h4-9,23-25,27,29-30,35H,3,10-22H2,1-2H3,(H,40,46)(H,42,47)(H,43,49)(H,44,48)/t25?,27-,29+,30?,35+/m1/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[3-(6-chloro-6,7-dihydro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]amino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-(1-methylpiperidin-4-yl)propanamide?
(2S)-2-[[(2S)-2-[[3-(6-chloro-6,7-dihydro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]amino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-(1-methylpiperidin-4-yl)propanamide has a molecular weight of 755.38 g/mol, XLogP of 3.53, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[3-(6-chloro-6,7-dihydro-1,3-benzothiazol-2-yl)-2-(propanoylamino)propanoyl]amino]-2-(oxan-4-yl)acetyl]amino]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-(1-methylpiperidin-4-yl)propanamide is sourced from PubChem (CID 142442436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).