methyl 2-[[2-[(3,3-dibutyl-8-methyl-1-oxo-6-phenyl-4,5-dihydro-2H-1λ4,6-benzothiazocin-9-yl)oxy]acetyl]amino]-2-(4-methylphenyl)acetate

C37H48N2O5S — CID 142147932

IUPACmethyl 2-[[2-[(3,3-dibutyl-8-methyl-1-oxo-6-phenyl-4,5-dihydro-2H-1λ4,6-benzothiazocin-9-yl)oxy]acetyl]amino]-2-(4-methylphenyl)acetate
SMILESCCCCC1(CCCC)CCN(c2ccccc2)c2cc(C)c(OCC(=O)NC(C(=O)OC)c3ccc(C)cc3)cc2S(=O)C1
InChIInChI=1S/C37H48N2O5S/c1-6-8-19-37(20-9-7-2)21-22-39(30-13-11-10-12-14-30)31-23-28(4)32(24-33(31)45(42)26-37)44-25-34(40)38-35(36(41)43-5)29-17-15-27(3)16-18-29/h10-18,23-24,35H,6-9,19-22,25-26H2,1-5H3,(H,38,40)
InChIKeyQXMQIYXBKZVUPB-UHFFFAOYSA-N
MW632.87 g/mol
LogP7.73
Rot. Bonds13

About methyl 2-[[2-[(3,3-dibutyl-8-methyl-1-oxo-6-phenyl-4,5-dihydro-2H-1λ4,6-benzothiazocin-9-yl)oxy]acetyl]amino]-2-(4-methylphenyl)acetate

methyl 2-[[2-[(3,3-dibutyl-8-methyl-1-oxo-6-phenyl-4,5-dihydro-2H-1λ4,6-benzothiazocin-9-yl)oxy]acetyl]amino]-2-(4-methylphenyl)acetate (PubChem CID 142147932) has the molecular formula C37H48N2O5S and a molecular weight of 632.87 g/mol. Its IUPAC name is methyl 2-[[2-[(3,3-dibutyl-8-methyl-1-oxo-6-phenyl-4,5-dihydro-2H-1λ4,6-benzothiazocin-9-yl)oxy]acetyl]amino]-2-(4-methylphenyl)acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[(3,3-dibutyl-8-methyl-1-oxo-6-phenyl-4,5-dihydro-2H-1λ4,6-benzothiazocin-9-yl)oxy]acetyl]amino]-2-(4-methylphenyl)acetate
PubChem CID142147932
Molecular FormulaC37H48N2O5S
Molecular Weight632.87 g/mol
Exact Mass632.33
IUPAC Namemethyl 2-[[2-[(3,3-dibutyl-8-methyl-1-oxo-6-phenyl-4,5-dihydro-2H-1λ4,6-benzothiazocin-9-yl)oxy]acetyl]amino]-2-(4-methylphenyl)acetate
SMILESCCCCC1(CCCC)CCN(c2ccccc2)c2cc(C)c(OCC(=O)NC(C(=O)OC)c3ccc(C)cc3)cc2S(=O)C1
InChIInChI=1S/C37H48N2O5S/c1-6-8-19-37(20-9-7-2)21-22-39(30-13-11-10-12-14-30)31-23-28(4)32(24-33(31)45(42)26-37)44-25-34(40)38-35(36(41)43-5)29-17-15-27(3)16-18-29/h10-18,23-24,35H,6-9,19-22,25-26H2,1-5H3,(H,38,40)
InChIKeyQXMQIYXBKZVUPB-UHFFFAOYSA-N
XLogP7.73
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.87
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-[(3,3-dibutyl-8-methyl-1-oxo-6-phenyl-4,5-dihydro-2H-1λ4,6-benzothiazocin-9-yl)oxy]acetyl]amino]-2-(4-methylphenyl)acetate with MolForge

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Launch Full Analysis

Related Compounds

dimethyl (2R)-2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]pentanedioate
CID 148972727
(2S)-2-[[2-[[2-[(3,3-dibutyl-7-methylsulfanyl-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]propanoic acid
CID 135159107
3,3-dibutyl-7-chloro-8-methoxy-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepine 1-oxide
CID 154674040
(2R)-2-[[2-[(3-butyl-3-ethyl-7-methylsulfonyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetic acid
CID 58821182
3-[(3,3-dibutyl-7-chloro-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]propanoic acid
CID 155054465
dimethyl 2-[[2-[[2-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]pentanedioate
CID 142147917
ethyl (E)-3-[(3-butyl-3-ethyl-7-ethylsulfanyl-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoate
CID 146271864
2-[[2-[[2-[(4,4-dibutyl-2,3-dimethyl-8-methylsulfanyl-1-oxo-6-phenyl-3,5-dihydro-2H-1λ4,6-benzothiazocin-9-yl)oxy]acetyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-methylsulfanylpropanoic acid
CID 123838477
(E)-3-[(3,3-dibutyl-7-ethyl-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid
CID 146271943
(E)-3-[(3,3-dibutyl-7-cyano-1-oxo-5-phenyl-2,4-dihydro-1λ4,5-benzothiazepin-8-yl)oxy]prop-2-enoic acid
CID 146272106
2-[[(2R)-2-[[2-[(3,3-dibutyl-7-methoxy-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-phenylacetyl]amino]acetic acid
CID 58821143
(2R,5R)-5-[[2-[(3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-5-phenyl-2,4-dihydro-1λ6,5-benzothiazepin-8-yl)oxy]acetyl]amino]-2-ethyl-4-oxo-5-phenylpentanoic acid
CID 148606593

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(3,3-dibutyl-8-methyl-1-oxo-6-phenyl-4,5-dihydro-2H-1λ4,6-benzothiazocin-9-yl)oxy]acetyl]amino]-2-(4-methylphenyl)acetate?
The IUPAC name of methyl 2-[[2-[(3,3-dibutyl-8-methyl-1-oxo-6-phenyl-4,5-dihydro-2H-1λ4,6-benzothiazocin-9-yl)oxy]acetyl]amino]-2-(4-methylphenyl)acetate (CID 142147932) is methyl 2-[[2-[(3,3-dibutyl-8-methyl-1-oxo-6-phenyl-4,5-dihydro-2H-1λ4,6-benzothiazocin-9-yl)oxy]acetyl]amino]-2-(4-methylphenyl)acetate.
What is the SMILES notation for methyl 2-[[2-[(3,3-dibutyl-8-methyl-1-oxo-6-phenyl-4,5-dihydro-2H-1λ4,6-benzothiazocin-9-yl)oxy]acetyl]amino]-2-(4-methylphenyl)acetate?
The canonical SMILES for methyl 2-[[2-[(3,3-dibutyl-8-methyl-1-oxo-6-phenyl-4,5-dihydro-2H-1λ4,6-benzothiazocin-9-yl)oxy]acetyl]amino]-2-(4-methylphenyl)acetate is CCCCC1(CCCC)CCN(c2ccccc2)c2cc(C)c(OCC(=O)NC(C(=O)OC)c3ccc(C)cc3)cc2S(=O)C1.
What is the InChIKey of methyl 2-[[2-[(3,3-dibutyl-8-methyl-1-oxo-6-phenyl-4,5-dihydro-2H-1λ4,6-benzothiazocin-9-yl)oxy]acetyl]amino]-2-(4-methylphenyl)acetate?
The InChIKey is QXMQIYXBKZVUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N2O5S/c1-6-8-19-37(20-9-7-2)21-22-39(30-13-11-10-12-14-30)31-23-28(4)32(24-33(31)45(42)26-37)44-25-34(40)38-35(36(41)43-5)29-17-15-27(3)16-18-29/h10-18,23-24,35H,6-9,19-22,25-26H2,1-5H3,(H,38,40).
What are the key properties of methyl 2-[[2-[(3,3-dibutyl-8-methyl-1-oxo-6-phenyl-4,5-dihydro-2H-1λ4,6-benzothiazocin-9-yl)oxy]acetyl]amino]-2-(4-methylphenyl)acetate?
methyl 2-[[2-[(3,3-dibutyl-8-methyl-1-oxo-6-phenyl-4,5-dihydro-2H-1λ4,6-benzothiazocin-9-yl)oxy]acetyl]amino]-2-(4-methylphenyl)acetate has a molecular weight of 632.87 g/mol, XLogP of 7.73, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(3,3-dibutyl-8-methyl-1-oxo-6-phenyl-4,5-dihydro-2H-1λ4,6-benzothiazocin-9-yl)oxy]acetyl]amino]-2-(4-methylphenyl)acetate is sourced from PubChem (CID 142147932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).