N-[(3'R,4S,6'R,7'S,8'E)-7-chloro-7'-methoxy-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

C38H45ClN4O5S2 — CID 146261053

About N-[(3'R,4S,6'R,7'S,8'E)-7-chloro-7'-methoxy-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

N-[(3'R,4S,6'R,7'S,8'E)-7-chloro-7'-methoxy-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide (PubChem CID 146261053) has the molecular formula C38H45ClN4O5S2 and a molecular weight of 737.39 g/mol. Its IUPAC name is N-[(3'R,4S,6'R,7'S,8'E)-7-chloro-7'-methoxy-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide.

Molecular Properties

• Compound Name: N-[(3'R,4S,6'R,7'S,8'E)-7-chloro-7'-methoxy-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• PubChem CID: 146261053
• Molecular Formula: C38H45ClN4O5S2
• Molecular Weight: 737.39 g/mol
• Exact Mass: 736.25
• IUPAC Name: N-[(3'R,4S,6'R,7'S,8'E)-7-chloro-7'-methoxy-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• SMILES: CO[C@H]1/C=C/CCCS(=O)(NC(=O)CCc2scnc2C)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3
• InChI: InChI=1S/C38H45ClN4O5S2/c1-25-35(49-24-40-25)15-16-36(44)41-50(46)18-5-3-4-8-33(47-2)30-12-9-28(30)21-43-22-38(17-6-7-26-19-29(39)11-13-31(26)38)23-48-34-14-10-27(20-32(34)43)37(45)42-50/h4,8,10-11,13-14,19-20,24,28,30,33H,3,5-7,9,12,15-18,21-23H2,1-2H3,(H,41,42,44,45,46)/b8-4+/t28-,30+,33-,38-,50?/m0/s1
• InChIKey: NXVJFMYPGGGPKE-YMCMIVFNSA-N
• XLogP: 7.24
• TPSA: 110.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.39
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3'R,4S,6'R,7'S,8'E)-7-chloro-7'-methoxy-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide?

The IUPAC name of N-[(3'R,4S,6'R,7'S,8'E)-7-chloro-7'-methoxy-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide (CID 146261053) is N-[(3'R,4S,6'R,7'S,8'E)-7-chloro-7'-methoxy-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide.

What is the SMILES notation for N-[(3'R,4S,6'R,7'S,8'E)-7-chloro-7'-methoxy-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide?

The canonical SMILES for N-[(3'R,4S,6'R,7'S,8'E)-7-chloro-7'-methoxy-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide is CO[C@H]1/C=C/CCCS(=O)(NC(=O)CCc2scnc2C)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(Cl)ccc21)CO3.

What is the InChIKey of N-[(3'R,4S,6'R,7'S,8'E)-7-chloro-7'-methoxy-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide?

The InChIKey is NXVJFMYPGGGPKE-YMCMIVFNSA-N. The full InChI is InChI=1S/C38H45ClN4O5S2/c1-25-35(49-24-40-25)15-16-36(44)41-50(46)18-5-3-4-8-33(47-2)30-12-9-28(30)21-43-22-38(17-6-7-26-19-29(39)11-13-31(26)38)23-48-34-14-10-27(20-32(34)43)37(45)42-50/h4,8,10-11,13-14,19-20,24,28,30,33H,3,5-7,9,12,15-18,21-23H2,1-2H3,(H,41,42,44,45,46)/b8-4+/t28-,30+,33-,38-,50?/m0/s1.

What are the key properties of N-[(3'R,4S,6'R,7'S,8'E)-7-chloro-7'-methoxy-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide?

N-[(3'R,4S,6'R,7'S,8'E)-7-chloro-7'-methoxy-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide has a molecular weight of 737.39 g/mol, XLogP of 7.24, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3'R,4S,6'R,7'S,8'E)-7-chloro-7'-methoxy-13',15'-dioxospiro[2,3-dihydro-1H-naphthalene-4,22'-20-oxa-13λ6-thia-1,14-diazatetracyclo[14.7.2.03,6.019,24]pentacosa-8,13,16(25),17,19(24)-pentaene]-13'-yl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide is sourced from PubChem (CID 146261053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).