N-[(2S,3R)-4-[[(4S)-6-bromospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-1-methylimidazole-2-carboxamide

C27H31BrN4O3 — CID 90254690

About N-[(2S,3R)-4-[[(4S)-6-bromospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-1-methylimidazole-2-carboxamide

N-[(2S,3R)-4-[[(4S)-6-bromospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-1-methylimidazole-2-carboxamide (PubChem CID 90254690) has the molecular formula C27H31BrN4O3 and a molecular weight of 539.47 g/mol. Its IUPAC name is N-[(2S,3R)-4-[[(4S)-6-bromospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-1-methylimidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-4-[[(4S)-6-bromospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-1-methylimidazole-2-carboxamide
• PubChem CID: 90254690
• Molecular Formula: C27H31BrN4O3
• Molecular Weight: 539.47 g/mol
• Exact Mass: 538.16
• IUPAC Name: N-[(2S,3R)-4-[[(4S)-6-bromospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-1-methylimidazole-2-carboxamide
• SMILES: Cn1ccnc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ccc(Br)cc21
• InChI: InChI=1S/C27H31BrN4O3/c1-32-13-12-29-25(32)26(34)31-21(14-18-6-3-2-4-7-18)23(33)17-30-22-16-27(10-5-11-27)35-24-9-8-19(28)15-20(22)24/h2-4,6-9,12-13,15,21-23,30,33H,5,10-11,14,16-17H2,1H3,(H,31,34)/t21-,22-,23+/m0/s1
• InChIKey: TZZFQOHQYZDOHF-RJGXRXQPSA-N
• XLogP: 3.92
• TPSA: 88.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.47
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(2S,3R)-4-[[(4S)-6-bromospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-1-methylimidazole-2-carboxamide (CID 90254690) is N-[(2S,3R)-4-[[(4S)-6-bromospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-1-methylimidazole-2-carboxamide.

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

The canonical SMILES for N-[(2S,3R)-4-[[(4S)-6-bromospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-1-methylimidazole-2-carboxamide is Cn1ccnc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ccc(Br)cc21.

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

The InChIKey is TZZFQOHQYZDOHF-RJGXRXQPSA-N. The full InChI is InChI=1S/C27H31BrN4O3/c1-32-13-12-29-25(32)26(34)31-21(14-18-6-3-2-4-7-18)23(33)17-30-22-16-27(10-5-11-27)35-24-9-8-19(28)15-20(22)24/h2-4,6-9,12-13,15,21-23,30,33H,5,10-11,14,16-17H2,1H3,(H,31,34)/t21-,22-,23+/m0/s1.

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

N-[(2S,3R)-4-[[(4S)-6-bromospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-1-methylimidazole-2-carboxamide has a molecular weight of 539.47 g/mol, XLogP of 3.92, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-4-[[(4S)-6-bromospiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 90254690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).