[(14S)-21-[3-[(dimethylamino)methyl]-1-methylpyrazol-5-yl]-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-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-heptaen-8-yl]-ethenyl-[3-methyl-2-(methylamino)but-2-enoyl]azanium

C44H59N8O5+ — CID 162763213

IUPAC[(14S)-21-[3-[(dimethylamino)methyl]-1-methylpyrazol-5-yl]-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-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-heptaen-8-yl]-ethenyl-[3-methyl-2-(methylamino)but-2-enoyl]azanium
SMILESC=C[NH+](C(=O)C(NC)=C(C)C)C1Cc2cc(O)cc(c2)-c2ccc3c(c2)c(c(-c2cc(CN(C)C)nn2C)n3CC)CC(C)(C)COC(=O)[C@@H]2CCCN(N2)C1=O
InChIInChI=1S/C44H58N8O5/c1-11-50-36-16-15-29-22-33(36)34(40(50)37-23-31(25-48(8)9)46-49(37)10)24-44(5,6)26-57-43(56)35-14-13-17-52(47-35)41(54)38(20-28-18-30(29)21-32(53)19-28)51(12-2)42(55)39(45-7)27(3)4/h12,15-16,18-19,21-23,35,38,45,47,53H,2,11,13-14,17,20,24-26H2,1,3-10H3/p+1/t35-,38?/m0/s1
InChIKeyUJIWSNHWKAALDS-VYXSRHMVSA-O
MW780.01 g/mol
LogP4.10
Rot. Bonds8

About [(14S)-21-[3-[(dimethylamino)methyl]-1-methylpyrazol-5-yl]-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-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-heptaen-8-yl]-ethenyl-[3-methyl-2-(methylamino)but-2-enoyl]azanium

[(14S)-21-[3-[(dimethylamino)methyl]-1-methylpyrazol-5-yl]-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-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-heptaen-8-yl]-ethenyl-[3-methyl-2-(methylamino)but-2-enoyl]azanium (PubChem CID 162763213) has the molecular formula C44H59N8O5+ and a molecular weight of 780.01 g/mol. Its IUPAC name is [(14S)-21-[3-[(dimethylamino)methyl]-1-methylpyrazol-5-yl]-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-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-heptaen-8-yl]-ethenyl-[3-methyl-2-(methylamino)but-2-enoyl]azanium.

Molecular Properties

Compound Name[(14S)-21-[3-[(dimethylamino)methyl]-1-methylpyrazol-5-yl]-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-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-heptaen-8-yl]-ethenyl-[3-methyl-2-(methylamino)but-2-enoyl]azanium
PubChem CID162763213
Molecular FormulaC44H59N8O5+
Molecular Weight780.01 g/mol
Exact Mass779.46
IUPAC Name[(14S)-21-[3-[(dimethylamino)methyl]-1-methylpyrazol-5-yl]-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-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-heptaen-8-yl]-ethenyl-[3-methyl-2-(methylamino)but-2-enoyl]azanium
SMILESC=C[NH+](C(=O)C(NC)=C(C)C)C1Cc2cc(O)cc(c2)-c2ccc3c(c2)c(c(-c2cc(CN(C)C)nn2C)n3CC)CC(C)(C)COC(=O)[C@@H]2CCCN(N2)C1=O
InChIInChI=1S/C44H58N8O5/c1-11-50-36-16-15-29-22-33(36)34(40(50)37-23-31(25-48(8)9)46-49(37)10)24-44(5,6)26-57-43(56)35-14-13-17-52(47-35)41(54)38(20-28-18-30(29)21-32(53)19-28)51(12-2)42(55)39(45-7)27(3)4/h12,15-16,18-19,21-23,35,38,45,47,53H,2,11,13-14,17,20,24-26H2,1,3-10H3/p+1/t35-,38?/m0/s1
InChIKeyUJIWSNHWKAALDS-VYXSRHMVSA-O
XLogP4.10
TPSA138.40 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.01
LogP ≤ 54.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(14S)-21-[3-[(dimethylamino)methyl]-1-methylpyrazol-5-yl]-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-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-heptaen-8-yl]-ethenyl-[3-methyl-2-(methylamino)but-2-enoyl]azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(14S)-21-[3-[(dimethylamino)methyl]-1-methylpyrazol-5-yl]-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-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-heptaen-8-yl]-ethenyl-[3-methyl-2-(methylamino)but-2-enoyl]azanium?
The IUPAC name of [(14S)-21-[3-[(dimethylamino)methyl]-1-methylpyrazol-5-yl]-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-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-heptaen-8-yl]-ethenyl-[3-methyl-2-(methylamino)but-2-enoyl]azanium (CID 162763213) is [(14S)-21-[3-[(dimethylamino)methyl]-1-methylpyrazol-5-yl]-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-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-heptaen-8-yl]-ethenyl-[3-methyl-2-(methylamino)but-2-enoyl]azanium.
What is the SMILES notation for [(14S)-21-[3-[(dimethylamino)methyl]-1-methylpyrazol-5-yl]-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-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-heptaen-8-yl]-ethenyl-[3-methyl-2-(methylamino)but-2-enoyl]azanium?
The canonical SMILES for [(14S)-21-[3-[(dimethylamino)methyl]-1-methylpyrazol-5-yl]-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-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-heptaen-8-yl]-ethenyl-[3-methyl-2-(methylamino)but-2-enoyl]azanium is C=C[NH+](C(=O)C(NC)=C(C)C)C1Cc2cc(O)cc(c2)-c2ccc3c(c2)c(c(-c2cc(CN(C)C)nn2C)n3CC)CC(C)(C)COC(=O)[C@@H]2CCCN(N2)C1=O.
What is the InChIKey of [(14S)-21-[3-[(dimethylamino)methyl]-1-methylpyrazol-5-yl]-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-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-heptaen-8-yl]-ethenyl-[3-methyl-2-(methylamino)but-2-enoyl]azanium?
The InChIKey is UJIWSNHWKAALDS-VYXSRHMVSA-O. The full InChI is InChI=1S/C44H58N8O5/c1-11-50-36-16-15-29-22-33(36)34(40(50)37-23-31(25-48(8)9)46-49(37)10)24-44(5,6)26-57-43(56)35-14-13-17-52(47-35)41(54)38(20-28-18-30(29)21-32(53)19-28)51(12-2)42(55)39(45-7)27(3)4/h12,15-16,18-19,21-23,35,38,45,47,53H,2,11,13-14,17,20,24-26H2,1,3-10H3/p+1/t35-,38?/m0/s1.
What are the key properties of [(14S)-21-[3-[(dimethylamino)methyl]-1-methylpyrazol-5-yl]-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-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-heptaen-8-yl]-ethenyl-[3-methyl-2-(methylamino)but-2-enoyl]azanium?
[(14S)-21-[3-[(dimethylamino)methyl]-1-methylpyrazol-5-yl]-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-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-heptaen-8-yl]-ethenyl-[3-methyl-2-(methylamino)but-2-enoyl]azanium has a molecular weight of 780.01 g/mol, XLogP of 4.10, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(14S)-21-[3-[(dimethylamino)methyl]-1-methylpyrazol-5-yl]-22-ethyl-4-hydroxy-18,18-dimethyl-9,15-dioxo-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-heptaen-8-yl]-ethenyl-[3-methyl-2-(methylamino)but-2-enoyl]azanium is sourced from PubChem (CID 162763213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).