(7R,25S)-22-acetyl-25-[(S)-(bromoamino)-hydroxymethyl]-19-(2-methylpyrimidin-5-yl)-8-oxa-1,4-diazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraen-3-one

C30H38BrN5O4 — CID 163704556

IUPAC(7R,25S)-22-acetyl-25-[(S)-(bromoamino)-hydroxymethyl]-19-(2-methylpyrimidin-5-yl)-8-oxa-1,4-diazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraen-3-one
SMILESCC(=O)c1cn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCCCO[C@@H]1CCN(C(=O)C2)[C@@H]1[C@H](O)NBr
InChIInChI=1S/C30H38BrN5O4/c1-19(37)25-17-35-18-27(38)36-11-10-26(29(36)30(39)34-31)40-12-8-6-4-3-5-7-9-21-13-22(14-24(25)28(21)35)23-15-32-20(2)33-16-23/h13-17,26,29-30,34,39H,3-12,18H2,1-2H3/t26-,29+,30+/m1/s1
InChIKeyKDYGGVNIENXYGU-POLDFPFKSA-N
MW612.57 g/mol
LogP4.71
Rot. Bonds4

About (7R,25S)-22-acetyl-25-[(S)-(bromoamino)-hydroxymethyl]-19-(2-methylpyrimidin-5-yl)-8-oxa-1,4-diazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraen-3-one

(7R,25S)-22-acetyl-25-[(S)-(bromoamino)-hydroxymethyl]-19-(2-methylpyrimidin-5-yl)-8-oxa-1,4-diazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraen-3-one (PubChem CID 163704556) has the molecular formula C30H38BrN5O4 and a molecular weight of 612.57 g/mol. Its IUPAC name is (7R,25S)-22-acetyl-25-[(S)-(bromoamino)-hydroxymethyl]-19-(2-methylpyrimidin-5-yl)-8-oxa-1,4-diazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraen-3-one.

Molecular Properties

Compound Name(7R,25S)-22-acetyl-25-[(S)-(bromoamino)-hydroxymethyl]-19-(2-methylpyrimidin-5-yl)-8-oxa-1,4-diazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraen-3-one
PubChem CID163704556
Molecular FormulaC30H38BrN5O4
Molecular Weight612.57 g/mol
Exact Mass611.21
IUPAC Name(7R,25S)-22-acetyl-25-[(S)-(bromoamino)-hydroxymethyl]-19-(2-methylpyrimidin-5-yl)-8-oxa-1,4-diazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraen-3-one
SMILESCC(=O)c1cn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCCCO[C@@H]1CCN(C(=O)C2)[C@@H]1[C@H](O)NBr
InChIInChI=1S/C30H38BrN5O4/c1-19(37)25-17-35-18-27(38)36-11-10-26(29(36)30(39)34-31)40-12-8-6-4-3-5-7-9-21-13-22(14-24(25)28(21)35)23-15-32-20(2)33-16-23/h13-17,26,29-30,34,39H,3-12,18H2,1-2H3/t26-,29+,30+/m1/s1
InChIKeyKDYGGVNIENXYGU-POLDFPFKSA-N
XLogP4.71
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.57
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze (7R,25S)-22-acetyl-25-[(S)-(bromoamino)-hydroxymethyl]-19-(2-methylpyrimidin-5-yl)-8-oxa-1,4-diazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraen-3-one with MolForge

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Related Compounds

(7R,25S)-22-acetyl-19-(5-methylpyrimidin-2-yl)oxy-25-propanoyl-8-oxa-1,4-diazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraen-3-one
CID 167584675
(7R,28S)-25-acetyl-22-(cyclohexylmethylamino)-28-propanoyl-8-oxa-1,4-diazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one
CID 167538152
(1R,22R,25S)-16-acetyl-13-cyclopropyl-N-methyl-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-methyl-13-(5-methyl-1,3,4-oxadiazol-2-yl)-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-methyl-13-(2-methylpyrimidin-5-yl)-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide;(1R,22R,25S)-16-acetyl-N-methyl-13-(5-methylpyrimidin-2-yl)oxy-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide
CID 167627106
(7R,25S)-22-acetyl-19-(cyclohexylmethylamino)-25-propanoyl-8-oxa-1,4-diazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraen-3-one;(7R,25S)-22-acetyl-19-(methylamino)-25-propanoyl-8-oxa-1,4-diazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraen-3-one;(7R,25S)-22-acetyl-19-(2-methylpropylamino)-25-propanoyl-8-oxa-1,4-diazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraen-3-one;(7R,25S)-22-acetyl-19-(2-methylpropyl)-25-propanoyl-8-oxa-1,4-diazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraen-3-one;(7R,25S)-22-acetyl-25-propanoyl-19-(propan-2-ylamino)-8-oxa-1,4-diazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraen-3-one;methane
CID 167564709
(7R,14E,25S)-22-acetyl-25-[3-(3-chloro-2-fluorophenyl)propanoyl]-19-(2-methylpyrimidin-5-yl)-8-oxa-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-14,17(24),18,20,22-pentaen-3-one;(7R,25S)-22-acetyl-25-[3-(3-chloro-2-fluorophenyl)propanoyl]-19-(2-methylpyrimidin-5-yl)-8-oxa-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraen-3-one;2-methyloxolane
CID 167708190
(7R,25S)-22-acetyl-19-(5-methyl-1,3,4-oxadiazol-2-yl)-25-propanoyl-8-oxa-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraen-3-one
CID 167661850
(7R,28S)-25-acetyl-22-(methylamino)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one
CID 167561119
(7R,28S)-25-acetyl-22-(2-methylpropylamino)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one
CID 167561122
(1R,22R,25S)-16-acetyl-N,13-dimethyl-4,20-dioxo-3,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-25-carboxamide
CID 167649619
(1R,22R,25S)-16-acetyl-13-(5-methylpyrimidin-2-yl)oxy-25-propanoyl-18,21-diazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraen-20-one
CID 167588863
(5S,7R)-22-acetyl-5-[2-(6-bromo-3-methyl-2-pyridinyl)acetyl]-7-fluoro-19-(2-methylpyrimidin-5-yl)-1,4,23-triazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraene-3,10-dione
CID 157362590
(7R,28S)-25-acetyl-22-(3-methylbutyl)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-22-methyl-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-22-(2-methylpropoxy)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-22-(5-methylpyrazin-2-yl)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-22-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-28-propanoyl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-28-propanoyl-22-propan-2-yl-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-28-propanoyl-22-propan-2-yloxy-8-oxa-1,4,26-triazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one
CID 167589158

Frequently Asked Questions

What is the IUPAC name of (7R,25S)-22-acetyl-25-[(S)-(bromoamino)-hydroxymethyl]-19-(2-methylpyrimidin-5-yl)-8-oxa-1,4-diazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraen-3-one?
The IUPAC name of (7R,25S)-22-acetyl-25-[(S)-(bromoamino)-hydroxymethyl]-19-(2-methylpyrimidin-5-yl)-8-oxa-1,4-diazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraen-3-one (CID 163704556) is (7R,25S)-22-acetyl-25-[(S)-(bromoamino)-hydroxymethyl]-19-(2-methylpyrimidin-5-yl)-8-oxa-1,4-diazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraen-3-one.
What is the SMILES notation for (7R,25S)-22-acetyl-25-[(S)-(bromoamino)-hydroxymethyl]-19-(2-methylpyrimidin-5-yl)-8-oxa-1,4-diazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraen-3-one?
The canonical SMILES for (7R,25S)-22-acetyl-25-[(S)-(bromoamino)-hydroxymethyl]-19-(2-methylpyrimidin-5-yl)-8-oxa-1,4-diazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraen-3-one is CC(=O)c1cn2c3c(cc(-c4cnc(C)nc4)cc13)CCCCCCCCO[C@@H]1CCN(C(=O)C2)[C@@H]1[C@H](O)NBr.
What is the InChIKey of (7R,25S)-22-acetyl-25-[(S)-(bromoamino)-hydroxymethyl]-19-(2-methylpyrimidin-5-yl)-8-oxa-1,4-diazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraen-3-one?
The InChIKey is KDYGGVNIENXYGU-POLDFPFKSA-N. The full InChI is InChI=1S/C30H38BrN5O4/c1-19(37)25-17-35-18-27(38)36-11-10-26(29(36)30(39)34-31)40-12-8-6-4-3-5-7-9-21-13-22(14-24(25)28(21)35)23-15-32-20(2)33-16-23/h13-17,26,29-30,34,39H,3-12,18H2,1-2H3/t26-,29+,30+/m1/s1.
What are the key properties of (7R,25S)-22-acetyl-25-[(S)-(bromoamino)-hydroxymethyl]-19-(2-methylpyrimidin-5-yl)-8-oxa-1,4-diazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraen-3-one?
(7R,25S)-22-acetyl-25-[(S)-(bromoamino)-hydroxymethyl]-19-(2-methylpyrimidin-5-yl)-8-oxa-1,4-diazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraen-3-one has a molecular weight of 612.57 g/mol, XLogP of 4.71, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,25S)-22-acetyl-25-[(S)-(bromoamino)-hydroxymethyl]-19-(2-methylpyrimidin-5-yl)-8-oxa-1,4-diazatetracyclo[15.6.1.14,7.021,24]pentacosa-17(24),18,20,22-tetraen-3-one is sourced from PubChem (CID 163704556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).