N-[(2S,3R)-4-[[(4S)-6-[(2R)-2-fluoropropyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide

C27H35FN2O3 — CID 68698075

About N-[(2S,3R)-4-[[(4S)-6-[(2R)-2-fluoropropyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide

N-[(2S,3R)-4-[[(4S)-6-[(2R)-2-fluoropropyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide (PubChem CID 68698075) has the molecular formula C27H35FN2O3 and a molecular weight of 454.59 g/mol. Its IUPAC name is N-[(2S,3R)-4-[[(4S)-6-[(2R)-2-fluoropropyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-4-[[(4S)-6-[(2R)-2-fluoropropyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide
• PubChem CID: 68698075
• Molecular Formula: C27H35FN2O3
• Molecular Weight: 454.59 g/mol
• Exact Mass: 454.26
• IUPAC Name: N-[(2S,3R)-4-[[(4S)-6-[(2R)-2-fluoropropyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide
• SMILES: CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ccc(C[C@@H](C)F)cc21
• InChI: InChI=1S/C27H35FN2O3/c1-18(28)13-21-9-10-26-22(14-21)24(16-27(33-26)11-6-12-27)29-17-25(32)23(30-19(2)31)15-20-7-4-3-5-8-20/h3-5,7-10,14,18,23-25,29,32H,6,11-13,15-17H2,1-2H3,(H,30,31)/t18-,23+,24+,25-/m1/s1
• InChIKey: NTWJJGHTYQCMGQ-XELASAAXSA-N
• XLogP: 4.03
• TPSA: 70.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.59
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[[(4S)-6-[(2R)-2-fluoropropyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide?

The IUPAC name of N-[(2S,3R)-4-[[(4S)-6-[(2R)-2-fluoropropyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide (CID 68698075) is N-[(2S,3R)-4-[[(4S)-6-[(2R)-2-fluoropropyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide.

What is the SMILES notation for N-[(2S,3R)-4-[[(4S)-6-[(2R)-2-fluoropropyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide?

The canonical SMILES for N-[(2S,3R)-4-[[(4S)-6-[(2R)-2-fluoropropyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide is CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ccc(C[C@@H](C)F)cc21.

What is the InChIKey of N-[(2S,3R)-4-[[(4S)-6-[(2R)-2-fluoropropyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide?

The InChIKey is NTWJJGHTYQCMGQ-XELASAAXSA-N. The full InChI is InChI=1S/C27H35FN2O3/c1-18(28)13-21-9-10-26-22(14-21)24(16-27(33-26)11-6-12-27)29-17-25(32)23(30-19(2)31)15-20-7-4-3-5-8-20/h3-5,7-10,14,18,23-25,29,32H,6,11-13,15-17H2,1-2H3,(H,30,31)/t18-,23+,24+,25-/m1/s1.

What are the key properties of N-[(2S,3R)-4-[[(4S)-6-[(2R)-2-fluoropropyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide?

N-[(2S,3R)-4-[[(4S)-6-[(2R)-2-fluoropropyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide has a molecular weight of 454.59 g/mol, XLogP of 4.03, 9 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-[(2R)-2-fluoropropyl]spiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 68698075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).