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]hept-6-enamide

C34H46N2O3 — CID 68696989

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]hept-6-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]hept-6-enamide (PubChem CID 68696989) has the molecular formula C34H46N2O3 and a molecular weight of 530.75 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]hept-6-enamide.

Molecular Properties

• Compound Name: 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]hept-6-enamide
• PubChem CID: 68696989
• Molecular Formula: C34H46N2O3
• Molecular Weight: 530.75 g/mol
• Exact Mass: 530.35
• IUPAC Name: 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]hept-6-enamide
• SMILES: C=CCCCCC(=O)N[C@@H](Cc1cccc(CC=C)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ccc(CC)cc21
• InChI: InChI=1S/C34H46N2O3/c1-4-7-8-9-15-33(38)36-29(22-27-14-10-13-26(20-27)12-5-2)31(37)24-35-30-23-34(18-11-19-34)39-32-17-16-25(6-3)21-28(30)32/h4-5,10,13-14,16-17,20-21,29-31,35,37H,1-2,6-9,11-12,15,18-19,22-24H2,3H3,(H,36,38)/t29-,30-,31+/m0/s1
• InChIKey: KNUQXNGMAGESQG-RWSKJCERSA-N
• XLogP: 6.15
• TPSA: 70.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.75
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

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]hept-6-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]hept-6-enamide (CID 68696989) 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]hept-6-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]hept-6-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]hept-6-enamide is C=CCCCCC(=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]hept-6-enamide?

The InChIKey is KNUQXNGMAGESQG-RWSKJCERSA-N. The full InChI is InChI=1S/C34H46N2O3/c1-4-7-8-9-15-33(38)36-29(22-27-14-10-13-26(20-27)12-5-2)31(37)24-35-30-23-34(18-11-19-34)39-32-17-16-25(6-3)21-28(30)32/h4-5,10,13-14,16-17,20-21,29-31,35,37H,1-2,6-9,11-12,15,18-19,22-24H2,3H3,(H,36,38)/t29-,30-,31+/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]hept-6-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]hept-6-enamide has a molecular weight of 530.75 g/mol, XLogP of 6.15, 15 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]hept-6-enamide is sourced from PubChem (CID 68696989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).