N-[(3'R,4S,7'R,8'S,9'E,12'S)-7-chloro-12'-ethyl-8'-methoxy-14',16'-dioxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazatetracyclo[15.7.2.03,7.020,25]hexacosa-9,14,17(26),18,20(25)-pentaene]-14'-yl]-5H-pyrrolizine-2-carboxamide

C42H49ClN4O5S — CID 170154377

About N-[(3'R,4S,7'R,8'S,9'E,12'S)-7-chloro-12'-ethyl-8'-methoxy-14',16'-dioxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazatetracyclo[15.7.2.03,7.020,25]hexacosa-9,14,17(26),18,20(25)-pentaene]-14'-yl]-5H-pyrrolizine-2-carboxamide

N-[(3'R,4S,7'R,8'S,9'E,12'S)-7-chloro-12'-ethyl-8'-methoxy-14',16'-dioxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazatetracyclo[15.7.2.03,7.020,25]hexacosa-9,14,17(26),18,20(25)-pentaene]-14'-yl]-5H-pyrrolizine-2-carboxamide (PubChem CID 170154377) has the molecular formula C42H49ClN4O5S and a molecular weight of 757.40 g/mol. Its IUPAC name is N-[(3'R,4S,7'R,8'S,9'E,12'S)-7-chloro-12'-ethyl-8'-methoxy-14',16'-dioxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazatetracyclo[15.7.2.03,7.020,25]hexacosa-9,14,17(26),18,20(25)-pentaene]-14'-yl]-5H-pyrrolizine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(3'R,4S,7'R,8'S,9'E,12'S)-7-chloro-12'-ethyl-8'-methoxy-14',16'-dioxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazatetracyclo[15.7.2.03,7.020,25]hexacosa-9,14,17(26),18,20(25)-pentaene]-14'-yl]-5H-pyrrolizine-2-carboxamide
• PubChem CID: 170154377
• Molecular Formula: C42H49ClN4O5S
• Molecular Weight: 757.40 g/mol
• Exact Mass: 756.31
• IUPAC Name: N-[(3'R,4S,7'R,8'S,9'E,12'S)-7-chloro-12'-ethyl-8'-methoxy-14',16'-dioxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazatetracyclo[15.7.2.03,7.020,25]hexacosa-9,14,17(26),18,20(25)-pentaene]-14'-yl]-5H-pyrrolizine-2-carboxamide
• SMILES: CC[C@H]1C/C=C/[C@H](OC)[C@@H]2CCC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)N=S(=O)(NC(=O)c2cc3n(c2)CC=C3)C1
• InChI: InChI=1S/C42H49ClN4O5S/c1-3-28-8-4-13-38(51-2)35-12-5-9-31(35)23-47-26-42(18-6-10-29-20-33(43)15-16-36(29)42)27-52-39-17-14-30(22-37(39)47)40(48)44-53(50,25-28)45-41(49)32-21-34-11-7-19-46(34)24-32/h4,7,11,13-17,20-22,24,28,31,35,38H,3,5-6,8-10,12,18-19,23,25-27H2,1-2H3,(H,44,45,48,49,50)/b13-4+/t28-,31-,35+,38-,42-,53?/m0/s1
• InChIKey: WRVLPMYZISUPLA-SENNMMHQSA-N
• XLogP: 8.01
• TPSA: 102.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.40
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	1
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 N-[(3'R,4S,7'R,8'S,9'E,12'S)-7-chloro-12'-ethyl-8'-methoxy-14',16'-dioxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazatetracyclo[15.7.2.03,7.020,25]hexacosa-9,14,17(26),18,20(25)-pentaene]-14'-yl]-5H-pyrrolizine-2-carboxamide?

The IUPAC name of N-[(3'R,4S,7'R,8'S,9'E,12'S)-7-chloro-12'-ethyl-8'-methoxy-14',16'-dioxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazatetracyclo[15.7.2.03,7.020,25]hexacosa-9,14,17(26),18,20(25)-pentaene]-14'-yl]-5H-pyrrolizine-2-carboxamide (CID 170154377) is N-[(3'R,4S,7'R,8'S,9'E,12'S)-7-chloro-12'-ethyl-8'-methoxy-14',16'-dioxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazatetracyclo[15.7.2.03,7.020,25]hexacosa-9,14,17(26),18,20(25)-pentaene]-14'-yl]-5H-pyrrolizine-2-carboxamide.

What is the SMILES notation for N-[(3'R,4S,7'R,8'S,9'E,12'S)-7-chloro-12'-ethyl-8'-methoxy-14',16'-dioxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazatetracyclo[15.7.2.03,7.020,25]hexacosa-9,14,17(26),18,20(25)-pentaene]-14'-yl]-5H-pyrrolizine-2-carboxamide?

The canonical SMILES for N-[(3'R,4S,7'R,8'S,9'E,12'S)-7-chloro-12'-ethyl-8'-methoxy-14',16'-dioxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazatetracyclo[15.7.2.03,7.020,25]hexacosa-9,14,17(26),18,20(25)-pentaene]-14'-yl]-5H-pyrrolizine-2-carboxamide is CC[C@H]1C/C=C/[C@H](OC)[C@@H]2CCC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)N=S(=O)(NC(=O)c2cc3n(c2)CC=C3)C1.

What is the InChIKey of N-[(3'R,4S,7'R,8'S,9'E,12'S)-7-chloro-12'-ethyl-8'-methoxy-14',16'-dioxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazatetracyclo[15.7.2.03,7.020,25]hexacosa-9,14,17(26),18,20(25)-pentaene]-14'-yl]-5H-pyrrolizine-2-carboxamide?

The InChIKey is WRVLPMYZISUPLA-SENNMMHQSA-N. The full InChI is InChI=1S/C42H49ClN4O5S/c1-3-28-8-4-13-38(51-2)35-12-5-9-31(35)23-47-26-42(18-6-10-29-20-33(43)15-16-36(29)42)27-52-39-17-14-30(22-37(39)47)40(48)44-53(50,25-28)45-41(49)32-21-34-11-7-19-46(34)24-32/h4,7,11,13-17,20-22,24,28,31,35,38H,3,5-6,8-10,12,18-19,23,25-27H2,1-2H3,(H,44,45,48,49,50)/b13-4+/t28-,31-,35+,38-,42-,53?/m0/s1.

What are the key properties of N-[(3'R,4S,7'R,8'S,9'E,12'S)-7-chloro-12'-ethyl-8'-methoxy-14',16'-dioxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazatetracyclo[15.7.2.03,7.020,25]hexacosa-9,14,17(26),18,20(25)-pentaene]-14'-yl]-5H-pyrrolizine-2-carboxamide?

N-[(3'R,4S,7'R,8'S,9'E,12'S)-7-chloro-12'-ethyl-8'-methoxy-14',16'-dioxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazatetracyclo[15.7.2.03,7.020,25]hexacosa-9,14,17(26),18,20(25)-pentaene]-14'-yl]-5H-pyrrolizine-2-carboxamide has a molecular weight of 757.40 g/mol, XLogP of 8.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3'R,4S,7'R,8'S,9'E,12'S)-7-chloro-12'-ethyl-8'-methoxy-14',16'-dioxospiro[2,3-dihydro-1H-naphthalene-4,23'-21-oxa-14λ6-thia-1,15-diazatetracyclo[15.7.2.03,7.020,25]hexacosa-9,14,17(26),18,20(25)-pentaene]-14'-yl]-5H-pyrrolizine-2-carboxamide is sourced from PubChem (CID 170154377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).