(3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-28-methylidene-9,15-dioxo-21-phenyl-16-oxa-10,22-diaza-28-azoniapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide

C50H61N6O7+ — CID 156736642

About (3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-28-methylidene-9,15-dioxo-21-phenyl-16-oxa-10,22-diaza-28-azoniapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide

(3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-28-methylidene-9,15-dioxo-21-phenyl-16-oxa-10,22-diaza-28-azoniapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide (PubChem CID 156736642) has the molecular formula C50H61N6O7+ and a molecular weight of 858.07 g/mol. Its IUPAC name is (3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-28-methylidene-9,15-dioxo-21-phenyl-16-oxa-10,22-diaza-28-azoniapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-28-methylidene-9,15-dioxo-21-phenyl-16-oxa-10,22-diaza-28-azoniapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide
• PubChem CID: 156736642
• Molecular Formula: C50H61N6O7+
• Molecular Weight: 858.07 g/mol
• Exact Mass: 857.46
• IUPAC Name: (3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-28-methylidene-9,15-dioxo-21-phenyl-16-oxa-10,22-diaza-28-azoniapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide
• SMILES: C=CC(=O)N1CC[C@H](C(=O)N(C)[C@H](C(=O)N[C@H]2Cc3cc(O)cc(c3)-c3ccc4c(c3)c(c(-c3ccccc3)n4CC)CC(C)(C)COC(=O)[C@@H]3CCCN(C2=O)[N+]3=C)C(C)C)C1
• InChI: InChI=1S/C50H60N6O7/c1-9-43(58)54-22-20-35(29-54)47(60)52(7)44(31(3)4)46(59)51-40-25-32-23-36(26-37(57)24-32)34-18-19-41-38(27-34)39(45(55(41)10-2)33-15-12-11-13-16-33)28-50(5,6)30-63-49(62)42-17-14-21-56(48(40)61)53(42)8/h9,11-13,15-16,18-19,23-24,26-27,31,35,40,42,44H,1,8,10,14,17,20-22,25,28-30H2,2-7H3,(H-,51,57,59)/p+1/t35-,40-,42-,44-/m0/s1
• InChIKey: GRPKRFFQBHQPEP-CDPMWXGGSA-O
• XLogP: 5.99
• TPSA: 144.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.07
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-28-methylidene-9,15-dioxo-21-phenyl-16-oxa-10,22-diaza-28-azoniapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide?

The IUPAC name of (3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-28-methylidene-9,15-dioxo-21-phenyl-16-oxa-10,22-diaza-28-azoniapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide (CID 156736642) is (3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-28-methylidene-9,15-dioxo-21-phenyl-16-oxa-10,22-diaza-28-azoniapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide.

What is the SMILES notation for (3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-28-methylidene-9,15-dioxo-21-phenyl-16-oxa-10,22-diaza-28-azoniapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-28-methylidene-9,15-dioxo-21-phenyl-16-oxa-10,22-diaza-28-azoniapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide is C=CC(=O)N1CC[C@H](C(=O)N(C)[C@H](C(=O)N[C@H]2Cc3cc(O)cc(c3)-c3ccc4c(c3)c(c(-c3ccccc3)n4CC)CC(C)(C)COC(=O)[C@@H]3CCCN(C2=O)[N+]3=C)C(C)C)C1.

What is the InChIKey of (3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-28-methylidene-9,15-dioxo-21-phenyl-16-oxa-10,22-diaza-28-azoniapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide?

The InChIKey is GRPKRFFQBHQPEP-CDPMWXGGSA-O. The full InChI is InChI=1S/C50H60N6O7/c1-9-43(58)54-22-20-35(29-54)47(60)52(7)44(31(3)4)46(59)51-40-25-32-23-36(26-37(57)24-32)34-18-19-41-38(27-34)39(45(55(41)10-2)33-15-12-11-13-16-33)28-50(5,6)30-63-49(62)42-17-14-21-56(48(40)61)53(42)8/h9,11-13,15-16,18-19,23-24,26-27,31,35,40,42,44H,1,8,10,14,17,20-22,25,28-30H2,2-7H3,(H-,51,57,59)/p+1/t35-,40-,42-,44-/m0/s1.

What are the key properties of (3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-28-methylidene-9,15-dioxo-21-phenyl-16-oxa-10,22-diaza-28-azoniapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide?

(3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-28-methylidene-9,15-dioxo-21-phenyl-16-oxa-10,22-diaza-28-azoniapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide has a molecular weight of 858.07 g/mol, XLogP of 5.99, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-28-methylidene-9,15-dioxo-21-phenyl-16-oxa-10,22-diaza-28-azoniapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide is sourced from PubChem (CID 156736642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).