(2R)-2-[1,3-benzodioxol-5-yl-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]-N-cyclohexyl-2-(furan-2-yl)acetamide

C27H30N4O7S — CID 98090318

IUPAC(2R)-2-[1,3-benzodioxol-5-yl-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]-N-cyclohexyl-2-(furan-2-yl)acetamide
SMILESCc1cc(NC(=O)CSCC(=O)N(c2ccc3c(c2)OCO3)[C@@H](C(=O)NC2CCCCC2)c2ccco2)no1
InChIInChI=1S/C27H30N4O7S/c1-17-12-23(30-38-17)29-24(32)14-39-15-25(33)31(19-9-10-20-22(13-19)37-16-36-20)26(21-8-5-11-35-21)27(34)28-18-6-3-2-4-7-18/h5,8-13,18,26H,2-4,6-7,14-16H2,1H3,(H,28,34)(H,29,30,32)/t26-/m1/s1
InChIKeyVDCXCUZMMVQQDA-AREMUKBSSA-N
MW554.63 g/mol
LogP4.20
Rot. Bonds10

About (2R)-2-[1,3-benzodioxol-5-yl-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]-N-cyclohexyl-2-(furan-2-yl)acetamide

(2R)-2-[1,3-benzodioxol-5-yl-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]-N-cyclohexyl-2-(furan-2-yl)acetamide (PubChem CID 98090318) has the molecular formula C27H30N4O7S and a molecular weight of 554.63 g/mol. Its IUPAC name is (2R)-2-[1,3-benzodioxol-5-yl-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]-N-cyclohexyl-2-(furan-2-yl)acetamide.

Molecular Properties

Compound Name(2R)-2-[1,3-benzodioxol-5-yl-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]-N-cyclohexyl-2-(furan-2-yl)acetamide
PubChem CID98090318
Molecular FormulaC27H30N4O7S
Molecular Weight554.63 g/mol
Exact Mass554.18
IUPAC Name(2R)-2-[1,3-benzodioxol-5-yl-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]-N-cyclohexyl-2-(furan-2-yl)acetamide
SMILESCc1cc(NC(=O)CSCC(=O)N(c2ccc3c(c2)OCO3)[C@@H](C(=O)NC2CCCCC2)c2ccco2)no1
InChIInChI=1S/C27H30N4O7S/c1-17-12-23(30-38-17)29-24(32)14-39-15-25(33)31(19-9-10-20-22(13-19)37-16-36-20)26(21-8-5-11-35-21)27(34)28-18-6-3-2-4-7-18/h5,8-13,18,26H,2-4,6-7,14-16H2,1H3,(H,28,34)(H,29,30,32)/t26-/m1/s1
InChIKeyVDCXCUZMMVQQDA-AREMUKBSSA-N
XLogP4.20
TPSA136.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.63
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2R)-2-[1,3-benzodioxol-5-yl-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]-N-cyclohexyl-2-(furan-2-yl)acetamide with MolForge

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Related Compounds

(2R)-N-cyclohexyl-2-(furan-2-yl)-2-(4-methyl-N-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]anilino)acetamide
CID 25309285
(2R)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclopentyl-2-(furan-2-yl)acetamide
CID 1152459
N-[2-[1,3-benzodioxol-5-yl-[2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]amino]-2-oxoethyl]furan-2-carboxamide
CID 4988120
2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(5-methylfuran-2-yl)acetamide
CID 3178136
N-(1,3-benzodioxol-5-yl)-N-[2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]furan-2-carboxamide
CID 3191266
N-cyclohexyl-2-(3,4-dihydroxyphenyl)-2-[N-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]-4-(2-methylpiperidin-1-yl)sulfonylanilino]acetamide
CID 3178339
2-[2-[cyclopropyl-[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 94642953
N'-[2-(cyclopentylamino)-1-(furan-2-yl)-2-oxoethyl]-N'-(2-methoxyethyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 3863561
2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(2-methylphenyl)acetamide
CID 3197895
(2R)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-N-cyclohexyl-2-(4-hydroxyphenyl)acetamide
CID 1167192
N-(1,3-benzodioxol-5-yl)-N-[2-(cyclopentylamino)-2-oxo-1-pyridin-4-ylethyl]furan-2-carboxamide
CID 3196538
N-(1,3-benzodioxol-5-yl)-N-[2-(cyclopentylamino)-1-[4-(dimethylamino)phenyl]-2-oxoethyl]furan-2-carboxamide
CID 3196461

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1,3-benzodioxol-5-yl-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]-N-cyclohexyl-2-(furan-2-yl)acetamide?
The IUPAC name of (2R)-2-[1,3-benzodioxol-5-yl-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]-N-cyclohexyl-2-(furan-2-yl)acetamide (CID 98090318) is (2R)-2-[1,3-benzodioxol-5-yl-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]-N-cyclohexyl-2-(furan-2-yl)acetamide.
What is the SMILES notation for (2R)-2-[1,3-benzodioxol-5-yl-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]-N-cyclohexyl-2-(furan-2-yl)acetamide?
The canonical SMILES for (2R)-2-[1,3-benzodioxol-5-yl-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]-N-cyclohexyl-2-(furan-2-yl)acetamide is Cc1cc(NC(=O)CSCC(=O)N(c2ccc3c(c2)OCO3)[C@@H](C(=O)NC2CCCCC2)c2ccco2)no1.
What is the InChIKey of (2R)-2-[1,3-benzodioxol-5-yl-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]-N-cyclohexyl-2-(furan-2-yl)acetamide?
The InChIKey is VDCXCUZMMVQQDA-AREMUKBSSA-N. The full InChI is InChI=1S/C27H30N4O7S/c1-17-12-23(30-38-17)29-24(32)14-39-15-25(33)31(19-9-10-20-22(13-19)37-16-36-20)26(21-8-5-11-35-21)27(34)28-18-6-3-2-4-7-18/h5,8-13,18,26H,2-4,6-7,14-16H2,1H3,(H,28,34)(H,29,30,32)/t26-/m1/s1.
What are the key properties of (2R)-2-[1,3-benzodioxol-5-yl-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]-N-cyclohexyl-2-(furan-2-yl)acetamide?
(2R)-2-[1,3-benzodioxol-5-yl-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]-N-cyclohexyl-2-(furan-2-yl)acetamide has a molecular weight of 554.63 g/mol, XLogP of 4.20, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[1,3-benzodioxol-5-yl-[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]-N-cyclohexyl-2-(furan-2-yl)acetamide is sourced from PubChem (CID 98090318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).