(3S)-N-[(2S)-1-[(8R,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-21-[4-[(E)-2-methylbut-2-enyl]phenyl]-9,15-dioxospiro[16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaene-8,2'-aziridine]-1'-yl]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide

C55H68N6O7 — CID 166145297

About (3S)-N-[(2S)-1-[(8R,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-21-[4-[(E)-2-methylbut-2-enyl]phenyl]-9,15-dioxospiro[16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaene-8,2'-aziridine]-1'-yl]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide

(3S)-N-[(2S)-1-[(8R,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-21-[4-[(E)-2-methylbut-2-enyl]phenyl]-9,15-dioxospiro[16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaene-8,2'-aziridine]-1'-yl]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide (PubChem CID 166145297) has the molecular formula C55H68N6O7 and a molecular weight of 925.18 g/mol. Its IUPAC name is (3S)-N-[(2S)-1-[(8R,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-21-[4-[(E)-2-methylbut-2-enyl]phenyl]-9,15-dioxospiro[16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaene-8,2'-aziridine]-1'-yl]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(2S)-1-[(8R,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-21-[4-[(E)-2-methylbut-2-enyl]phenyl]-9,15-dioxospiro[16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaene-8,2'-aziridine]-1'-yl]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide
• PubChem CID: 166145297
• Molecular Formula: C55H68N6O7
• Molecular Weight: 925.18 g/mol
• Exact Mass: 924.51
• IUPAC Name: (3S)-N-[(2S)-1-[(8R,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-21-[4-[(E)-2-methylbut-2-enyl]phenyl]-9,15-dioxospiro[16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaene-8,2'-aziridine]-1'-yl]-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)N2C[C@@]23Cc2cc(O)cc(c2)-c2ccc4c(c2)c(c(-c2ccc(C/C(C)=C/C)cc2)n4CC)CC(C)(C)COC(=O)[C@@H]2CCCN(N2)C3=O)C(C)C)C1
• InChI: InChI=1S/C55H68N6O7/c1-10-35(6)24-36-15-17-38(18-16-36)49-44-30-54(7,8)33-68-52(66)45-14-13-22-61(56-45)53(67)55(29-37-25-41(27-42(62)26-37)39-19-20-46(43(44)28-39)59(49)12-3)32-60(55)51(65)48(34(4)5)57(9)50(64)40-21-23-58(31-40)47(63)11-2/h10-11,15-20,25-28,34,40,45,48,56,62H,2,12-14,21-24,29-33H2,1,3-9H3/b35-10+/t40-,45-,48-,55+,60?/m0/s1
• InChIKey: BVDGSSBXPILWAV-BRKOVLIVSA-N
• XLogP: 7.47
• TPSA: 144.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	925.18
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-1-[(8R,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-21-[4-[(E)-2-methylbut-2-enyl]phenyl]-9,15-dioxospiro[16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaene-8,2'-aziridine]-1'-yl]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide?

The IUPAC name of (3S)-N-[(2S)-1-[(8R,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-21-[4-[(E)-2-methylbut-2-enyl]phenyl]-9,15-dioxospiro[16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaene-8,2'-aziridine]-1'-yl]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide (CID 166145297) is (3S)-N-[(2S)-1-[(8R,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-21-[4-[(E)-2-methylbut-2-enyl]phenyl]-9,15-dioxospiro[16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaene-8,2'-aziridine]-1'-yl]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide.

What is the SMILES notation for (3S)-N-[(2S)-1-[(8R,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-21-[4-[(E)-2-methylbut-2-enyl]phenyl]-9,15-dioxospiro[16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaene-8,2'-aziridine]-1'-yl]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-N-[(2S)-1-[(8R,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-21-[4-[(E)-2-methylbut-2-enyl]phenyl]-9,15-dioxospiro[16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaene-8,2'-aziridine]-1'-yl]-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)N2C[C@@]23Cc2cc(O)cc(c2)-c2ccc4c(c2)c(c(-c2ccc(C/C(C)=C/C)cc2)n4CC)CC(C)(C)COC(=O)[C@@H]2CCCN(N2)C3=O)C(C)C)C1.

What is the InChIKey of (3S)-N-[(2S)-1-[(8R,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-21-[4-[(E)-2-methylbut-2-enyl]phenyl]-9,15-dioxospiro[16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaene-8,2'-aziridine]-1'-yl]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide?

The InChIKey is BVDGSSBXPILWAV-BRKOVLIVSA-N. The full InChI is InChI=1S/C55H68N6O7/c1-10-35(6)24-36-15-17-38(18-16-36)49-44-30-54(7,8)33-68-52(66)45-14-13-22-61(56-45)53(67)55(29-37-25-41(27-42(62)26-37)39-19-20-46(43(44)28-39)59(49)12-3)32-60(55)51(65)48(34(4)5)57(9)50(64)40-21-23-58(31-40)47(63)11-2/h10-11,15-20,25-28,34,40,45,48,56,62H,2,12-14,21-24,29-33H2,1,3-9H3/b35-10+/t40-,45-,48-,55+,60?/m0/s1.

What are the key properties of (3S)-N-[(2S)-1-[(8R,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-21-[4-[(E)-2-methylbut-2-enyl]phenyl]-9,15-dioxospiro[16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaene-8,2'-aziridine]-1'-yl]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide?

(3S)-N-[(2S)-1-[(8R,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-21-[4-[(E)-2-methylbut-2-enyl]phenyl]-9,15-dioxospiro[16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaene-8,2'-aziridine]-1'-yl]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide has a molecular weight of 925.18 g/mol, XLogP of 7.47, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(2S)-1-[(8R,14S)-22-ethyl-4-hydroxy-18,18-dimethyl-21-[4-[(E)-2-methylbut-2-enyl]phenyl]-9,15-dioxospiro[16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaene-8,2'-aziridine]-1'-yl]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-prop-2-enoylpyrrolidine-3-carboxamide is sourced from PubChem (CID 166145297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).