tert-butyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate

C40H53ClN2O6 — CID 166817770

About tert-butyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate

tert-butyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate (PubChem CID 166817770) has the molecular formula C40H53ClN2O6 and a molecular weight of 693.33 g/mol. Its IUPAC name is tert-butyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
• PubChem CID: 166817770
• Molecular Formula: C40H53ClN2O6
• Molecular Weight: 693.33 g/mol
• Exact Mass: 692.36
• IUPAC Name: tert-butyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
• SMILES: CO[C@@H](C1=CCN(C(=O)OC(C)(C)C)CC1)[C@@H]1CC[C@H]1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(C(=O)OC(C)(C)C)cc21
• InChI: InChI=1S/C40H53ClN2O6/c1-38(2,3)48-36(44)28-11-15-34-33(22-28)43(24-40(25-47-34)18-8-9-27-21-30(41)12-14-32(27)40)23-29-10-13-31(29)35(46-7)26-16-19-42(20-17-26)37(45)49-39(4,5)6/h11-12,14-16,21-22,29,31,35H,8-10,13,17-20,23-25H2,1-7H3/t29-,31+,35-,40-/m0/s1
• InChIKey: KWOPGIKRHQOKBU-VKKHLMSCSA-N
• XLogP: 8.38
• TPSA: 77.54 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.33
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?

The IUPAC name of tert-butyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate (CID 166817770) is tert-butyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate.

What is the SMILES notation for tert-butyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?

The canonical SMILES for tert-butyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate is CO[C@@H](C1=CCN(C(=O)OC(C)(C)C)CC1)[C@@H]1CC[C@H]1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(C(=O)OC(C)(C)C)cc21.

What is the InChIKey of tert-butyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?

The InChIKey is KWOPGIKRHQOKBU-VKKHLMSCSA-N. The full InChI is InChI=1S/C40H53ClN2O6/c1-38(2,3)48-36(44)28-11-15-34-33(22-28)43(24-40(25-47-34)18-8-9-27-21-30(41)12-14-32(27)40)23-29-10-13-31(29)35(46-7)26-16-19-42(20-17-26)37(45)49-39(4,5)6/h11-12,14-16,21-22,29,31,35H,8-10,13,17-20,23-25H2,1-7H3/t29-,31+,35-,40-/m0/s1.

What are the key properties of tert-butyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate?

tert-butyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate has a molecular weight of 693.33 g/mol, XLogP of 8.38, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(R)-methoxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]methyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate is sourced from PubChem (CID 166817770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).