(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(5-methylfuran-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide

C31H34N6O8 — CID 98088810

IUPAC(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(5-methylfuran-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESCOc1ccc(-c2nnn(CC(=O)N(c3ccc4c(c3)OCCO4)[C@H](C(=O)NC[C@H]3CCCO3)c3ccc(C)o3)n2)cc1OC
InChIInChI=1S/C31H34N6O8/c1-19-6-9-25(45-19)29(31(39)32-17-22-5-4-12-42-22)37(21-8-11-24-27(16-21)44-14-13-43-24)28(38)18-36-34-30(33-35-36)20-7-10-23(40-2)26(15-20)41-3/h6-11,15-16,22,29H,4-5,12-14,17-18H2,1-3H3,(H,32,39)/t22-,29+/m1/s1
InChIKeyDCRCRZKELJHXIB-MNNSJKJDSA-N
MW618.65 g/mol
LogP3.10
Rot. Bonds11

About (2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(5-methylfuran-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide

(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(5-methylfuran-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide (PubChem CID 98088810) has the molecular formula C31H34N6O8 and a molecular weight of 618.65 g/mol. Its IUPAC name is (2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(5-methylfuran-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

Compound Name(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(5-methylfuran-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
PubChem CID98088810
Molecular FormulaC31H34N6O8
Molecular Weight618.65 g/mol
Exact Mass618.24
IUPAC Name(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(5-methylfuran-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
SMILESCOc1ccc(-c2nnn(CC(=O)N(c3ccc4c(c3)OCCO4)[C@H](C(=O)NC[C@H]3CCCO3)c3ccc(C)o3)n2)cc1OC
InChIInChI=1S/C31H34N6O8/c1-19-6-9-25(45-19)29(31(39)32-17-22-5-4-12-42-22)37(21-8-11-24-27(16-21)44-14-13-43-24)28(38)18-36-34-30(33-35-36)20-7-10-23(40-2)26(15-20)41-3/h6-11,15-16,22,29H,4-5,12-14,17-18H2,1-3H3,(H,32,39)/t22-,29+/m1/s1
InChIKeyDCRCRZKELJHXIB-MNNSJKJDSA-N
XLogP3.10
TPSA152.30 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.65
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze (2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(5-methylfuran-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide with MolForge

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Related Compounds

(2R)-2-(3-hydroxy-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-2-(5-methylfuran-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 1154034
(2S)-N-cyclohexyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(5-methylfuran-2-yl)acetamide
CID 1144503
(2S)-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-[4-(dimethylamino)phenyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 98097218
(2S)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]-2-(4-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 98088665
(2S)-2-[1,3-benzodioxol-5-ylmethyl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-thiophen-2-ylacetamide
CID 98088843
N-tert-butyl-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3,4-dimethoxyanilino)-2-(5-methylfuran-2-yl)acetamide
CID 3179176
2-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(5-methylfuran-2-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 3175056
(2S)-2-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]-(thiophen-2-ylmethyl)amino]-2-(5-methylfuran-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 98088782
N-tert-butyl-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-2-(3,4-dimethoxyphenyl)acetamide
CID 3179062
2-(4-chlorophenyl)-2-(N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-N-(oxolan-2-ylmethyl)acetamide
CID 3180866
2-(4-chlorophenyl)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-3-methoxyanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 3180871
(2S)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-2-(3,4-dimethoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 98098265

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(5-methylfuran-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The IUPAC name of (2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(5-methylfuran-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide (CID 98088810) is (2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(5-methylfuran-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide.
What is the SMILES notation for (2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(5-methylfuran-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The canonical SMILES for (2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(5-methylfuran-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide is COc1ccc(-c2nnn(CC(=O)N(c3ccc4c(c3)OCCO4)[C@H](C(=O)NC[C@H]3CCCO3)c3ccc(C)o3)n2)cc1OC.
What is the InChIKey of (2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(5-methylfuran-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
The InChIKey is DCRCRZKELJHXIB-MNNSJKJDSA-N. The full InChI is InChI=1S/C31H34N6O8/c1-19-6-9-25(45-19)29(31(39)32-17-22-5-4-12-42-22)37(21-8-11-24-27(16-21)44-14-13-43-24)28(38)18-36-34-30(33-35-36)20-7-10-23(40-2)26(15-20)41-3/h6-11,15-16,22,29H,4-5,12-14,17-18H2,1-3H3,(H,32,39)/t22-,29+/m1/s1.
What are the key properties of (2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(5-methylfuran-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide?
(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(5-methylfuran-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide has a molecular weight of 618.65 g/mol, XLogP of 3.10, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]amino]-2-(5-methylfuran-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 98088810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).