(1S,26R,29S)-20-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-17-(2-methylpyrimidin-5-yl)-24-oxo-3-oxa-21,22,25,31-tetrazahexacyclo[23.2.2.14,8.115,19.01,26.022,30]hentriaconta-4,6,8(31),15(30),16,18,20-heptaene-29-carboxamide

C40H41BrN8O4 — CID 149384565

IUPAC(1S,26R,29S)-20-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-17-(2-methylpyrimidin-5-yl)-24-oxo-3-oxa-21,22,25,31-tetrazahexacyclo[23.2.2.14,8.115,19.01,26.022,30]hentriaconta-4,6,8(31),15(30),16,18,20-heptaene-29-carboxamide
SMILESCC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCc1cccc(n1)OC[C@@]13C[C@@H](C(=O)Nc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C40H41BrN8O4/c1-23-13-14-33(41)45-38(23)46-39(52)31-17-40-18-32(40)49(31)35(51)21-48-37-26(9-6-4-5-7-10-29-11-8-12-34(44-29)53-22-40)15-27(28-19-42-25(3)43-20-28)16-30(37)36(47-48)24(2)50/h8,11-16,19-20,31-32H,4-7,9-10,17-18,21-22H2,1-3H3,(H,45,46,52)/t31-,32+,40-/m0/s1
InChIKeyYMICMPQQDPEHKR-WFBHGHPOSA-N
MW777.72 g/mol
LogP6.60
Rot. Bonds4

About (1S,26R,29S)-20-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-17-(2-methylpyrimidin-5-yl)-24-oxo-3-oxa-21,22,25,31-tetrazahexacyclo[23.2.2.14,8.115,19.01,26.022,30]hentriaconta-4,6,8(31),15(30),16,18,20-heptaene-29-carboxamide

(1S,26R,29S)-20-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-17-(2-methylpyrimidin-5-yl)-24-oxo-3-oxa-21,22,25,31-tetrazahexacyclo[23.2.2.14,8.115,19.01,26.022,30]hentriaconta-4,6,8(31),15(30),16,18,20-heptaene-29-carboxamide (PubChem CID 149384565) has the molecular formula C40H41BrN8O4 and a molecular weight of 777.72 g/mol. Its IUPAC name is (1S,26R,29S)-20-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-17-(2-methylpyrimidin-5-yl)-24-oxo-3-oxa-21,22,25,31-tetrazahexacyclo[23.2.2.14,8.115,19.01,26.022,30]hentriaconta-4,6,8(31),15(30),16,18,20-heptaene-29-carboxamide.

Molecular Properties

Compound Name(1S,26R,29S)-20-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-17-(2-methylpyrimidin-5-yl)-24-oxo-3-oxa-21,22,25,31-tetrazahexacyclo[23.2.2.14,8.115,19.01,26.022,30]hentriaconta-4,6,8(31),15(30),16,18,20-heptaene-29-carboxamide
PubChem CID149384565
Molecular FormulaC40H41BrN8O4
Molecular Weight777.72 g/mol
Exact Mass776.24
IUPAC Name(1S,26R,29S)-20-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-17-(2-methylpyrimidin-5-yl)-24-oxo-3-oxa-21,22,25,31-tetrazahexacyclo[23.2.2.14,8.115,19.01,26.022,30]hentriaconta-4,6,8(31),15(30),16,18,20-heptaene-29-carboxamide
SMILESCC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCc1cccc(n1)OC[C@@]13C[C@@H](C(=O)Nc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1C3
InChIInChI=1S/C40H41BrN8O4/c1-23-13-14-33(41)45-38(23)46-39(52)31-17-40-18-32(40)49(31)35(51)21-48-37-26(9-6-4-5-7-10-29-11-8-12-34(44-29)53-22-40)15-27(28-19-42-25(3)43-20-28)16-30(37)36(47-48)24(2)50/h8,11-16,19-20,31-32H,4-7,9-10,17-18,21-22H2,1-3H3,(H,45,46,52)/t31-,32+,40-/m0/s1
InChIKeyYMICMPQQDPEHKR-WFBHGHPOSA-N
XLogP6.60
TPSA145.09 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.72
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (1S,26R,29S)-20-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-17-(2-methylpyrimidin-5-yl)-24-oxo-3-oxa-21,22,25,31-tetrazahexacyclo[23.2.2.14,8.115,19.01,26.022,30]hentriaconta-4,6,8(31),15(30),16,18,20-heptaene-29-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,26R,29S)-20-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-17-(2-methylpyrimidin-5-yl)-24-oxo-3-oxa-21,22,25,31-tetrazahexacyclo[23.2.2.14,8.115,19.01,26.022,30]hentriaconta-4,6,8(31),15(30),16,18,20-heptaene-29-carboxamide?
The IUPAC name of (1S,26R,29S)-20-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-17-(2-methylpyrimidin-5-yl)-24-oxo-3-oxa-21,22,25,31-tetrazahexacyclo[23.2.2.14,8.115,19.01,26.022,30]hentriaconta-4,6,8(31),15(30),16,18,20-heptaene-29-carboxamide (CID 149384565) is (1S,26R,29S)-20-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-17-(2-methylpyrimidin-5-yl)-24-oxo-3-oxa-21,22,25,31-tetrazahexacyclo[23.2.2.14,8.115,19.01,26.022,30]hentriaconta-4,6,8(31),15(30),16,18,20-heptaene-29-carboxamide.
What is the SMILES notation for (1S,26R,29S)-20-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-17-(2-methylpyrimidin-5-yl)-24-oxo-3-oxa-21,22,25,31-tetrazahexacyclo[23.2.2.14,8.115,19.01,26.022,30]hentriaconta-4,6,8(31),15(30),16,18,20-heptaene-29-carboxamide?
The canonical SMILES for (1S,26R,29S)-20-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-17-(2-methylpyrimidin-5-yl)-24-oxo-3-oxa-21,22,25,31-tetrazahexacyclo[23.2.2.14,8.115,19.01,26.022,30]hentriaconta-4,6,8(31),15(30),16,18,20-heptaene-29-carboxamide is CC(=O)c1nn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCc1cccc(n1)OC[C@@]13C[C@@H](C(=O)Nc4nc(Br)ccc4C)N(C(=O)C2)[C@@H]1C3.
What is the InChIKey of (1S,26R,29S)-20-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-17-(2-methylpyrimidin-5-yl)-24-oxo-3-oxa-21,22,25,31-tetrazahexacyclo[23.2.2.14,8.115,19.01,26.022,30]hentriaconta-4,6,8(31),15(30),16,18,20-heptaene-29-carboxamide?
The InChIKey is YMICMPQQDPEHKR-WFBHGHPOSA-N. The full InChI is InChI=1S/C40H41BrN8O4/c1-23-13-14-33(41)45-38(23)46-39(52)31-17-40-18-32(40)49(31)35(51)21-48-37-26(9-6-4-5-7-10-29-11-8-12-34(44-29)53-22-40)15-27(28-19-42-25(3)43-20-28)16-30(37)36(47-48)24(2)50/h8,11-16,19-20,31-32H,4-7,9-10,17-18,21-22H2,1-3H3,(H,45,46,52)/t31-,32+,40-/m0/s1.
What are the key properties of (1S,26R,29S)-20-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-17-(2-methylpyrimidin-5-yl)-24-oxo-3-oxa-21,22,25,31-tetrazahexacyclo[23.2.2.14,8.115,19.01,26.022,30]hentriaconta-4,6,8(31),15(30),16,18,20-heptaene-29-carboxamide?
(1S,26R,29S)-20-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-17-(2-methylpyrimidin-5-yl)-24-oxo-3-oxa-21,22,25,31-tetrazahexacyclo[23.2.2.14,8.115,19.01,26.022,30]hentriaconta-4,6,8(31),15(30),16,18,20-heptaene-29-carboxamide has a molecular weight of 777.72 g/mol, XLogP of 6.60, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,26R,29S)-20-acetyl-N-(6-bromo-3-methyl-2-pyridinyl)-17-(2-methylpyrimidin-5-yl)-24-oxo-3-oxa-21,22,25,31-tetrazahexacyclo[23.2.2.14,8.115,19.01,26.022,30]hentriaconta-4,6,8(31),15(30),16,18,20-heptaene-29-carboxamide is sourced from PubChem (CID 149384565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).