N-[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

C33H39N3O4 — CID 58268510

About N-[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

N-[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide (PubChem CID 58268510) has the molecular formula C33H39N3O4 and a molecular weight of 541.69 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-phenylbutan-2-yl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
• PubChem CID: 58268510
• Molecular Formula: C33H39N3O4
• Molecular Weight: 541.69 g/mol
• Exact Mass: 541.29
• IUPAC Name: N-[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
• SMILES: CCc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C1CNc3ccccc3O1)CC1(CCC1)O2
• InChI: InChI=1S/C33H39N3O4/c1-2-22-13-14-29-24(17-22)27(19-33(40-29)15-8-16-33)34-20-28(37)26(18-23-9-4-3-5-10-23)36-32(38)31-21-35-25-11-6-7-12-30(25)39-31/h3-7,9-14,17,26-28,31,34-35,37H,2,8,15-16,18-21H2,1H3,(H,36,38)/t26-,27-,28+,31?/m0/s1
• InChIKey: BNDHCHZLUNXDMA-REZKJIOMSA-N
• XLogP: 4.55
• TPSA: 91.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.69
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-phenylbutan-2-yl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?

The IUPAC name of N-[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide (CID 58268510) is N-[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide.

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-phenylbutan-2-yl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for N-[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide is CCc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C1CNc3ccccc3O1)CC1(CCC1)O2.

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

The InChIKey is BNDHCHZLUNXDMA-REZKJIOMSA-N. The full InChI is InChI=1S/C33H39N3O4/c1-2-22-13-14-29-24(17-22)27(19-33(40-29)15-8-16-33)34-20-28(37)26(18-23-9-4-3-5-10-23)36-32(38)31-21-35-25-11-6-7-12-30(25)39-31/h3-7,9-14,17,26-28,31,34-35,37H,2,8,15-16,18-21H2,1H3,(H,36,38)/t26-,27-,28+,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-phenylbutan-2-yl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?

N-[(2S,3R)-4-[[(4S)-6-ethylspiro[3,4-dihydrochromene-2,1'-cyclobutane]-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide has a molecular weight of 541.69 g/mol, XLogP of 4.55, 9 rotatable bonds, 4 hydrogen bond donors, and 6 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-phenylbutan-2-yl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 58268510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).