N-[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-(3-prop-2-enylphenyl)butan-2-yl]hex-5-enamide

C33H44N2O3 — CID 71726571

IUPACN-[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-(3-prop-2-enylphenyl)butan-2-yl]hex-5-enamide
SMILESC=CCCCC(=O)N[C@@H](Cc1cccc(CC=C)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ccc(CC)cc21
InChIInChI=1S/C33H44N2O3/c1-4-7-8-14-32(37)35-28(21-26-13-9-12-25(19-26)11-5-2)30(36)23-34-29-22-33(17-10-18-33)38-31-16-15-24(6-3)20-27(29)31/h4-5,9,12-13,15-16,19-20,28-30,34,36H,1-2,6-8,10-11,14,17-18,21-23H2,3H3,(H,35,37)/t28-,29-,30+/m0/s1
InChIKeyGFLGTJARAXRARU-OIFRRMEBSA-N
MW516.73 g/mol
LogP5.76
Rot. Bonds14

About N-[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-(3-prop-2-enylphenyl)butan-2-yl]hex-5-enamide

N-[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-(3-prop-2-enylphenyl)butan-2-yl]hex-5-enamide (PubChem CID 71726571) has the molecular formula C33H44N2O3 and a molecular weight of 516.73 g/mol. Its IUPAC name is N-[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-(3-prop-2-enylphenyl)butan-2-yl]hex-5-enamide.

Molecular Properties

Compound NameN-[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-(3-prop-2-enylphenyl)butan-2-yl]hex-5-enamide
PubChem CID71726571
Molecular FormulaC33H44N2O3
Molecular Weight516.73 g/mol
Exact Mass516.34
IUPAC NameN-[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-(3-prop-2-enylphenyl)butan-2-yl]hex-5-enamide
SMILESC=CCCCC(=O)N[C@@H](Cc1cccc(CC=C)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ccc(CC)cc21
InChIInChI=1S/C33H44N2O3/c1-4-7-8-14-32(37)35-28(21-26-13-9-12-25(19-26)11-5-2)30(36)23-34-29-22-33(17-10-18-33)38-31-16-15-24(6-3)20-27(29)31/h4-5,9,12-13,15-16,19-20,28-30,34,36H,1-2,6-8,10-11,14,17-18,21-23H2,3H3,(H,35,37)/t28-,29-,30+/m0/s1
InChIKeyGFLGTJARAXRARU-OIFRRMEBSA-N
XLogP5.76
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.73
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-(3-prop-2-enylphenyl)butan-2-yl]hex-5-enamide with MolForge

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Related Compounds

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(12s)-12-[(1r)-2-{[(4s)-6-Ethyl-3,4-Dihydrospiro[chromene-2,1'-Cyclobutan]-4-Yl]amino}-1-Hydroxyethyl]-1,13-Diazatricyclo[13.3.1.1~6,10~]icosa-6(20),7,9,15(19),16-Pentaene-14,18-Dione
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(3s)-3-[(1r)-2-{[(4s)-6-Ethyl-3,4-Dihydrospiro[chromene-2,1'-Cyclobutan]-4-Yl]amino}-1-Hydroxyethyl]-4-Azabicyclo[11.3.1]heptadeca-1(17),13,15-Trien-5-One
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N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(2S,4S)-6-(2,2-dimethylpropyl)-2-methyl-2-propyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 73347547
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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-(3-prop-2-enylphenyl)butan-2-yl]hex-5-enamide?
The IUPAC name of N-[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-(3-prop-2-enylphenyl)butan-2-yl]hex-5-enamide (CID 71726571) is N-[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-(3-prop-2-enylphenyl)butan-2-yl]hex-5-enamide.
What is the SMILES notation for N-[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-(3-prop-2-enylphenyl)butan-2-yl]hex-5-enamide?
The canonical SMILES for N-[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-(3-prop-2-enylphenyl)butan-2-yl]hex-5-enamide is C=CCCCC(=O)N[C@@H](Cc1cccc(CC=C)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ccc(CC)cc21.
What is the InChIKey of N-[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-(3-prop-2-enylphenyl)butan-2-yl]hex-5-enamide?
The InChIKey is GFLGTJARAXRARU-OIFRRMEBSA-N. The full InChI is InChI=1S/C33H44N2O3/c1-4-7-8-14-32(37)35-28(21-26-13-9-12-25(19-26)11-5-2)30(36)23-34-29-22-33(17-10-18-33)38-31-16-15-24(6-3)20-27(29)31/h4-5,9,12-13,15-16,19-20,28-30,34,36H,1-2,6-8,10-11,14,17-18,21-23H2,3H3,(H,35,37)/t28-,29-,30+/m0/s1.
What are the key properties of N-[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-(3-prop-2-enylphenyl)butan-2-yl]hex-5-enamide?
N-[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-(3-prop-2-enylphenyl)butan-2-yl]hex-5-enamide has a molecular weight of 516.73 g/mol, XLogP of 5.76, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-(3-prop-2-enylphenyl)butan-2-yl]hex-5-enamide is sourced from PubChem (CID 71726571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).