tert-butyl (2R)-2-[[(2-chloroacetyl)-[[(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl]methyl]amino]methyl]piperidine-1-carboxylate

C47H64Cl2N4O8S — CID 140924837

About tert-butyl (2R)-2-[[(2-chloroacetyl)-[[(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl]methyl]amino]methyl]piperidine-1-carboxylate

tert-butyl (2R)-2-[[(2-chloroacetyl)-[[(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl]methyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 140924837) has the molecular formula C47H64Cl2N4O8S and a molecular weight of 916.02 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[(2-chloroacetyl)-[[(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl]methyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-2-[[(2-chloroacetyl)-[[(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl]methyl]amino]methyl]piperidine-1-carboxylate
• PubChem CID: 140924837
• Molecular Formula: C47H64Cl2N4O8S
• Molecular Weight: 916.02 g/mol
• Exact Mass: 914.38
• IUPAC Name: tert-butyl (2R)-2-[[(2-chloroacetyl)-[[(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl]methyl]amino]methyl]piperidine-1-carboxylate
• SMILES: CO[C@]1(CN(C[C@H]2CCCCN2C(=O)OC(C)(C)C)C(=O)CCl)/C=C/C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C47H64Cl2N4O8S/c1-31-11-9-21-47(59-6,29-52(42(54)25-48)27-37-13-7-8-22-53(37)44(56)61-45(3,4)5)39-17-14-35(39)26-51-28-46(20-10-12-33-23-36(49)16-18-38(33)46)30-60-41-19-15-34(24-40(41)51)43(55)50-62(57,58)32(31)2/h9,15-16,18-19,21,23-24,31-32,35,37,39H,7-8,10-14,17,20,22,25-30H2,1-6H3,(H,50,55)/b21-9+/t31-,32+,35-,37+,39+,46-,47-/m0/s1
• InChIKey: UGXXCZAFKSTGHF-YDGMYXDMSA-N
• XLogP: 8.13
• TPSA: 134.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	916.02
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[(2-chloroacetyl)-[[(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl]methyl]amino]methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (2R)-2-[[(2-chloroacetyl)-[[(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl]methyl]amino]methyl]piperidine-1-carboxylate (CID 140924837) is tert-butyl (2R)-2-[[(2-chloroacetyl)-[[(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl]methyl]amino]methyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R)-2-[[(2-chloroacetyl)-[[(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl]methyl]amino]methyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (2R)-2-[[(2-chloroacetyl)-[[(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl]methyl]amino]methyl]piperidine-1-carboxylate is CO[C@]1(CN(C[C@H]2CCCCN2C(=O)OC(C)(C)C)C(=O)CCl)/C=C/C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.

What is the InChIKey of tert-butyl (2R)-2-[[(2-chloroacetyl)-[[(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl]methyl]amino]methyl]piperidine-1-carboxylate?

The InChIKey is UGXXCZAFKSTGHF-YDGMYXDMSA-N. The full InChI is InChI=1S/C47H64Cl2N4O8S/c1-31-11-9-21-47(59-6,29-52(42(54)25-48)27-37-13-7-8-22-53(37)44(56)61-45(3,4)5)39-17-14-35(39)26-51-28-46(20-10-12-33-23-36(49)16-18-38(33)46)30-60-41-19-15-34(24-40(41)51)43(55)50-62(57,58)32(31)2/h9,15-16,18-19,21,23-24,31-32,35,37,39H,7-8,10-14,17,20,22,25-30H2,1-6H3,(H,50,55)/b21-9+/t31-,32+,35-,37+,39+,46-,47-/m0/s1.

What are the key properties of tert-butyl (2R)-2-[[(2-chloroacetyl)-[[(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl]methyl]amino]methyl]piperidine-1-carboxylate?

tert-butyl (2R)-2-[[(2-chloroacetyl)-[[(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl]methyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 916.02 g/mol, XLogP of 8.13, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-2-[[(2-chloroacetyl)-[[(3'R,4S,6'R,7'R,8'E,11'S,12'R)-7-chloro-7'-methoxy-11',12'-dimethyl-13',13',15'-trioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,16(25),17,19(24)-tetraene]-7'-yl]methyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 140924837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).