3-cyclopropyl-N-[(3'R,4S,6'R,7'S,8'E)-7'-methoxy-7-methyl-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]propanamide

C38H49N3O5S — CID 157462620

About 3-cyclopropyl-N-[(3'R,4S,6'R,7'S,8'E)-7'-methoxy-7-methyl-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]propanamide

3-cyclopropyl-N-[(3'R,4S,6'R,7'S,8'E)-7'-methoxy-7-methyl-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]propanamide (PubChem CID 157462620) has the molecular formula C38H49N3O5S and a molecular weight of 659.89 g/mol. Its IUPAC name is 3-cyclopropyl-N-[(3'R,4S,6'R,7'S,8'E)-7'-methoxy-7-methyl-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]propanamide.

Molecular Properties

• Compound Name: 3-cyclopropyl-N-[(3'R,4S,6'R,7'S,8'E)-7'-methoxy-7-methyl-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]propanamide
• PubChem CID: 157462620
• Molecular Formula: C38H49N3O5S
• Molecular Weight: 659.89 g/mol
• Exact Mass: 659.34
• IUPAC Name: 3-cyclopropyl-N-[(3'R,4S,6'R,7'S,8'E)-7'-methoxy-7-methyl-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]propanamide
• SMILES: CO[C@H]1/C=C/CCCS(=O)(NC(=O)CCC2CC2)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(C)ccc21)CO3
• InChI: InChI=1S/C38H49N3O5S/c1-26-9-16-32-28(21-26)7-6-19-38(32)24-41-23-30-13-15-31(30)34(45-2)8-4-3-5-20-47(44,39-36(42)18-12-27-10-11-27)40-37(43)29-14-17-35(46-25-38)33(41)22-29/h4,8-9,14,16-17,21-22,27,30-31,34H,3,5-7,10-13,15,18-20,23-25H2,1-2H3,(H,39,40,42,43,44)/b8-4+/t30-,31+,34-,38-,47?/m0/s1
• InChIKey: VPGJGIPDESQFKC-AJAMUFHMSA-N
• XLogP: 6.69
• TPSA: 97.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.89
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-N-[(3'R,4S,6'R,7'S,8'E)-7'-methoxy-7-methyl-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]propanamide?

The IUPAC name of 3-cyclopropyl-N-[(3'R,4S,6'R,7'S,8'E)-7'-methoxy-7-methyl-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]propanamide (CID 157462620) is 3-cyclopropyl-N-[(3'R,4S,6'R,7'S,8'E)-7'-methoxy-7-methyl-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]propanamide.

What is the SMILES notation for 3-cyclopropyl-N-[(3'R,4S,6'R,7'S,8'E)-7'-methoxy-7-methyl-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]propanamide?

The canonical SMILES for 3-cyclopropyl-N-[(3'R,4S,6'R,7'S,8'E)-7'-methoxy-7-methyl-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]propanamide is CO[C@H]1/C=C/CCCS(=O)(NC(=O)CCC2CC2)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@]1(CCCc2cc(C)ccc21)CO3.

What is the InChIKey of 3-cyclopropyl-N-[(3'R,4S,6'R,7'S,8'E)-7'-methoxy-7-methyl-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]propanamide?

The InChIKey is VPGJGIPDESQFKC-AJAMUFHMSA-N. The full InChI is InChI=1S/C38H49N3O5S/c1-26-9-16-32-28(21-26)7-6-19-38(32)24-41-23-30-13-15-31(30)34(45-2)8-4-3-5-20-47(44,39-36(42)18-12-27-10-11-27)40-37(43)29-14-17-35(46-25-38)33(41)22-29/h4,8-9,14,16-17,21-22,27,30-31,34H,3,5-7,10-13,15,18-20,23-25H2,1-2H3,(H,39,40,42,43,44)/b8-4+/t30-,31+,34-,38-,47?/m0/s1.

What are the key properties of 3-cyclopropyl-N-[(3'R,4S,6'R,7'S,8'E)-7'-methoxy-7-methyl-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]propanamide?

3-cyclopropyl-N-[(3'R,4S,6'R,7'S,8'E)-7'-methoxy-7-methyl-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]propanamide has a molecular weight of 659.89 g/mol, XLogP of 6.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopropyl-N-[(3'R,4S,6'R,7'S,8'E)-7'-methoxy-7-methyl-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]propanamide is sourced from PubChem (CID 157462620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).