(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

C30H44N4O4 — CID 167561119

IUPAC(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
SMILESCCC(=O)[C@@H]1[C@H]2CCN1C(=O)Cn1nc(C(C)=O)c3cc(NC)cc(c31)CCCCCCCCCCCO2
InChIInChI=1S/C30H44N4O4/c1-4-25(36)30-26-15-16-33(30)27(37)20-34-29-22(14-12-10-8-6-5-7-9-11-13-17-38-26)18-23(31-3)19-24(29)28(32-34)21(2)35/h18-19,26,30-31H,4-17,20H2,1-3H3/t26-,30-/m1/s1
InChIKeyVPDBUNKCDDJMPT-PDDLMNHVSA-N
MW524.71 g/mol
LogP5.31
Rot. Bonds4

About (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

(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 (PubChem CID 167561119) has the molecular formula C30H44N4O4 and a molecular weight of 524.71 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167561119
Molecular FormulaC30H44N4O4
Molecular Weight524.71 g/mol
Exact Mass524.34
IUPAC Name(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
SMILESCCC(=O)[C@@H]1[C@H]2CCN1C(=O)Cn1nc(C(C)=O)c3cc(NC)cc(c31)CCCCCCCCCCCO2
InChIInChI=1S/C30H44N4O4/c1-4-25(36)30-26-15-16-33(30)27(37)20-34-29-22(14-12-10-8-6-5-7-9-11-13-17-38-26)18-23(31-3)19-24(29)28(32-34)21(2)35/h18-19,26,30-31H,4-17,20H2,1-3H3/t26-,30-/m1/s1
InChIKeyVPDBUNKCDDJMPT-PDDLMNHVSA-N
XLogP5.31
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.71
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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
(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-(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
(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,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
(1S,22R,25S)-16-acetyl-13-(methylamino)-25-propanoyl-3-oxa-9,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-8,20-dione
CID 167701175
(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,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
(1R,5R,22R,25S)-16-acetyl-5-methyl-25-propanoyl-13-(propan-2-ylamino)-3,17,18,21-tetrazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione
CID 167612599
(1R,22R,25S)-16-acetyl-13-(5-fluoro-5-methyl-2-oxopiperidin-1-yl)-25-propanoyl-17,18,21-triazapentacyclo[19.2.2.111,15.01,22.018,26]hexacosa-11(26),12,14,16-tetraene-4,20-dione
CID 167627759
(2S)-2-[17-acetyl-20-(2-methylpropoxy)-13-oxo-12,15,16-triazatricyclo[13.6.1.018,22]docosa-1(22),16,18,20-tetraen-12-yl]-N-methylpropanamide
CID 167682477
(14S)-20-acetyl-14,15-dimethyl-23-(propan-2-ylamino)-12,15,18,19-tetrazatricyclo[16.6.1.021,25]pentacosa-1(25),19,21,23-tetraene-13,16-dione
CID 167672855

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(=O)[C@@H]1[C@H]2CCN1C(=O)Cn1nc(C(C)=O)c3cc(NC)cc(c31)CCCCCCCCCCCO2.
What is the InChIKey of (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?
The InChIKey is VPDBUNKCDDJMPT-PDDLMNHVSA-N. The full InChI is InChI=1S/C30H44N4O4/c1-4-25(36)30-26-15-16-33(30)27(37)20-34-29-22(14-12-10-8-6-5-7-9-11-13-17-38-26)18-23(31-3)19-24(29)28(32-34)21(2)35/h18-19,26,30-31H,4-17,20H2,1-3H3/t26-,30-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 524.71 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 167561119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).