(3S)-2-[(E)-4-hydroxyhex-2-enoyl]-7-[2-[5-methyl-2-[(E)-5-methylhex-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-methylpropan-2-amine

C33H49N3O6 — CID 57393470

IUPAC(3S)-2-[(E)-4-hydroxyhex-2-enoyl]-7-[2-[5-methyl-2-[(E)-5-methylhex-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-methylpropan-2-amine
SMILESCC(C)(C)N.CCC(O)/C=C/C(=O)N1Cc2cc(OCCc3nc(/C=C/CCC(C)C)oc3C)ccc2C[C@H]1C(=O)O
InChIInChI=1S/C29H38N2O6.C4H11N/c1-5-23(32)11-13-28(33)31-18-22-16-24(12-10-21(22)17-26(31)29(34)35)36-15-14-25-20(4)37-27(30-25)9-7-6-8-19(2)3;1-4(2,3)5/h7,9-13,16,19,23,26,32H,5-6,8,14-15,17-18H2,1-4H3,(H,34,35);5H2,1-3H3/b9-7+,13-11+;/t23?,26-;/m0./s1
InChIKeyGWPMPUWFOPLRNZ-QBGHIRLNSA-N
MW583.77 g/mol
LogP5.46
Rot. Bonds12

About (3S)-2-[(E)-4-hydroxyhex-2-enoyl]-7-[2-[5-methyl-2-[(E)-5-methylhex-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-methylpropan-2-amine

(3S)-2-[(E)-4-hydroxyhex-2-enoyl]-7-[2-[5-methyl-2-[(E)-5-methylhex-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-methylpropan-2-amine (PubChem CID 57393470) has the molecular formula C33H49N3O6 and a molecular weight of 583.77 g/mol. Its IUPAC name is (3S)-2-[(E)-4-hydroxyhex-2-enoyl]-7-[2-[5-methyl-2-[(E)-5-methylhex-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-methylpropan-2-amine.

Molecular Properties

Compound Name(3S)-2-[(E)-4-hydroxyhex-2-enoyl]-7-[2-[5-methyl-2-[(E)-5-methylhex-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-methylpropan-2-amine
PubChem CID57393470
Molecular FormulaC33H49N3O6
Molecular Weight583.77 g/mol
Exact Mass583.36
IUPAC Name(3S)-2-[(E)-4-hydroxyhex-2-enoyl]-7-[2-[5-methyl-2-[(E)-5-methylhex-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-methylpropan-2-amine
SMILESCC(C)(C)N.CCC(O)/C=C/C(=O)N1Cc2cc(OCCc3nc(/C=C/CCC(C)C)oc3C)ccc2C[C@H]1C(=O)O
InChIInChI=1S/C29H38N2O6.C4H11N/c1-5-23(32)11-13-28(33)31-18-22-16-24(12-10-21(22)17-26(31)29(34)35)36-15-14-25-20(4)37-27(30-25)9-7-6-8-19(2)3;1-4(2,3)5/h7,9-13,16,19,23,26,32H,5-6,8,14-15,17-18H2,1-4H3,(H,34,35);5H2,1-3H3/b9-7+,13-11+;/t23?,26-;/m0./s1
InChIKeyGWPMPUWFOPLRNZ-QBGHIRLNSA-N
XLogP5.46
TPSA139.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.77
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3S)-2-[(E)-4-hydroxyhex-2-enoyl]-7-[2-[5-methyl-2-[(E)-5-methylhex-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-methylpropan-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(E)-4-hydroxyhex-2-enoyl]-7-[2-[5-methyl-2-[(E)-5-methylhex-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-methylpropan-2-amine?
The IUPAC name of (3S)-2-[(E)-4-hydroxyhex-2-enoyl]-7-[2-[5-methyl-2-[(E)-5-methylhex-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-methylpropan-2-amine (CID 57393470) is (3S)-2-[(E)-4-hydroxyhex-2-enoyl]-7-[2-[5-methyl-2-[(E)-5-methylhex-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-methylpropan-2-amine.
What is the SMILES notation for (3S)-2-[(E)-4-hydroxyhex-2-enoyl]-7-[2-[5-methyl-2-[(E)-5-methylhex-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-methylpropan-2-amine?
The canonical SMILES for (3S)-2-[(E)-4-hydroxyhex-2-enoyl]-7-[2-[5-methyl-2-[(E)-5-methylhex-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-methylpropan-2-amine is CC(C)(C)N.CCC(O)/C=C/C(=O)N1Cc2cc(OCCc3nc(/C=C/CCC(C)C)oc3C)ccc2C[C@H]1C(=O)O.
What is the InChIKey of (3S)-2-[(E)-4-hydroxyhex-2-enoyl]-7-[2-[5-methyl-2-[(E)-5-methylhex-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-methylpropan-2-amine?
The InChIKey is GWPMPUWFOPLRNZ-QBGHIRLNSA-N. The full InChI is InChI=1S/C29H38N2O6.C4H11N/c1-5-23(32)11-13-28(33)31-18-22-16-24(12-10-21(22)17-26(31)29(34)35)36-15-14-25-20(4)37-27(30-25)9-7-6-8-19(2)3;1-4(2,3)5/h7,9-13,16,19,23,26,32H,5-6,8,14-15,17-18H2,1-4H3,(H,34,35);5H2,1-3H3/b9-7+,13-11+;/t23?,26-;/m0./s1.
What are the key properties of (3S)-2-[(E)-4-hydroxyhex-2-enoyl]-7-[2-[5-methyl-2-[(E)-5-methylhex-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-methylpropan-2-amine?
(3S)-2-[(E)-4-hydroxyhex-2-enoyl]-7-[2-[5-methyl-2-[(E)-5-methylhex-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-methylpropan-2-amine has a molecular weight of 583.77 g/mol, XLogP of 5.46, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(E)-4-hydroxyhex-2-enoyl]-7-[2-[5-methyl-2-[(E)-5-methylhex-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-methylpropan-2-amine is sourced from PubChem (CID 57393470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).