N-[(2S,3R)-1-(1-benzyltriazol-4-yl)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide

C29H37N5O3 — CID 67305637

About N-[(2S,3R)-1-(1-benzyltriazol-4-yl)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide

N-[(2S,3R)-1-(1-benzyltriazol-4-yl)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide (PubChem CID 67305637) has the molecular formula C29H37N5O3 and a molecular weight of 503.65 g/mol. Its IUPAC name is N-[(2S,3R)-1-(1-benzyltriazol-4-yl)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-1-(1-benzyltriazol-4-yl)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
• PubChem CID: 67305637
• Molecular Formula: C29H37N5O3
• Molecular Weight: 503.65 g/mol
• Exact Mass: 503.29
• IUPAC Name: N-[(2S,3R)-1-(1-benzyltriazol-4-yl)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
• SMILES: CCc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1cn(Cc3ccccc3)nn1)NC(C)=O)CC1(CCC1)O2
• InChI: InChI=1S/C29H37N5O3/c1-3-21-10-11-28-24(14-21)26(16-29(37-28)12-7-13-29)30-17-27(36)25(31-20(2)35)15-23-19-34(33-32-23)18-22-8-5-4-6-9-22/h4-6,8-11,14,19,25-27,30,36H,3,7,12-13,15-18H2,1-2H3,(H,31,35)/t25-,26-,27+/m0/s1
• InChIKey: FFPPVGQOWCEIAR-GMQQYTKMSA-N
• XLogP: 3.33
• TPSA: 101.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.65
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(1-benzyltriazol-4-yl)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide?

The IUPAC name of N-[(2S,3R)-1-(1-benzyltriazol-4-yl)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide (CID 67305637) is N-[(2S,3R)-1-(1-benzyltriazol-4-yl)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide.

What is the SMILES notation for N-[(2S,3R)-1-(1-benzyltriazol-4-yl)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide?

The canonical SMILES for N-[(2S,3R)-1-(1-benzyltriazol-4-yl)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide is CCc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1cn(Cc3ccccc3)nn1)NC(C)=O)CC1(CCC1)O2.

What is the InChIKey of N-[(2S,3R)-1-(1-benzyltriazol-4-yl)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide?

The InChIKey is FFPPVGQOWCEIAR-GMQQYTKMSA-N. The full InChI is InChI=1S/C29H37N5O3/c1-3-21-10-11-28-24(14-21)26(16-29(37-28)12-7-13-29)30-17-27(36)25(31-20(2)35)15-23-19-34(33-32-23)18-22-8-5-4-6-9-22/h4-6,8-11,14,19,25-27,30,36H,3,7,12-13,15-18H2,1-2H3,(H,31,35)/t25-,26-,27+/m0/s1.

What are the key properties of N-[(2S,3R)-1-(1-benzyltriazol-4-yl)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide?

N-[(2S,3R)-1-(1-benzyltriazol-4-yl)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide has a molecular weight of 503.65 g/mol, XLogP of 3.33, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-1-(1-benzyltriazol-4-yl)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 67305637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).