(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;(7R,28S)-25-acetyl-22-(methylamino)-28-propanoyl-8-oxa-1,4-diazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-22-(2-methylpropyl)-28-propanoyl-8-oxa-1,4-diazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one

C102H150N8O12 — CID 167538149

IUPAC(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;(7R,28S)-25-acetyl-22-(methylamino)-28-propanoyl-8-oxa-1,4-diazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-22-(2-methylpropyl)-28-propanoyl-8-oxa-1,4-diazatetracyclo[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)Cn1cc(C(C)=O)c3cc(CC(C)C)cc(c31)CCCCCCCCCCCO2.CCC(=O)[C@@H]1[C@H]2CCN1C(=O)Cn1cc(C(C)=O)c3cc(NC)cc(c31)CCCCCCCCCCCO2.CCC(=O)[C@@H]1[C@H]2CCN1C(=O)Cn1cc(C(C)=O)c3cc(NCC4CCCCC4)cc(c31)CCCCCCCCCCCO2
InChIInChI=1S/C37H55N3O4.C34H50N2O4.C31H45N3O4/c1-3-33(42)37-34-19-20-40(37)35(43)26-39-25-32(27(2)41)31-23-30(38-24-28-16-12-11-13-17-28)22-29(36(31)39)18-14-9-7-5-4-6-8-10-15-21-44-34;1-5-30(38)34-31-16-17-36(34)32(39)23-35-22-29(25(4)37)28-21-26(19-24(2)3)20-27(33(28)35)15-13-11-9-7-6-8-10-12-14-18-40-31;1-4-27(36)31-28-15-16-34(31)29(37)21-33-20-26(22(2)35)25-19-24(32-3)18-23(30(25)33)14-12-10-8-6-5-7-9-11-13-17-38-28/h22-23,25,28,34,37-38H,3-21,24,26H2,1-2H3;20-22,24,31,34H,5-19,23H2,1-4H3;18-20,28,31-32H,4-17,21H2,1-3H3/t34-,37-;31-,34-;28-,31-/m111/s1
InChIKeyAUYLBKMMXOOJAS-NVKORMNXSA-N
MW1680.37 g/mol
LogP20.86
Rot. Bonds15

About (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;(7R,28S)-25-acetyl-22-(methylamino)-28-propanoyl-8-oxa-1,4-diazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-22-(2-methylpropyl)-28-propanoyl-8-oxa-1,4-diazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one

(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;(7R,28S)-25-acetyl-22-(methylamino)-28-propanoyl-8-oxa-1,4-diazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-22-(2-methylpropyl)-28-propanoyl-8-oxa-1,4-diazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one (PubChem CID 167538149) has the molecular formula C102H150N8O12 and a molecular weight of 1680.37 g/mol. Its IUPAC name is (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;(7R,28S)-25-acetyl-22-(methylamino)-28-propanoyl-8-oxa-1,4-diazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-22-(2-methylpropyl)-28-propanoyl-8-oxa-1,4-diazatetracyclo[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-(cyclohexylmethylamino)-28-propanoyl-8-oxa-1,4-diazatetracyclo[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-diazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-22-(2-methylpropyl)-28-propanoyl-8-oxa-1,4-diazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one
PubChem CID167538149
Molecular FormulaC102H150N8O12
Molecular Weight1680.37 g/mol
Exact Mass1679.14
IUPAC Name(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;(7R,28S)-25-acetyl-22-(methylamino)-28-propanoyl-8-oxa-1,4-diazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-22-(2-methylpropyl)-28-propanoyl-8-oxa-1,4-diazatetracyclo[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)Cn1cc(C(C)=O)c3cc(CC(C)C)cc(c31)CCCCCCCCCCCO2.CCC(=O)[C@@H]1[C@H]2CCN1C(=O)Cn1cc(C(C)=O)c3cc(NC)cc(c31)CCCCCCCCCCCO2.CCC(=O)[C@@H]1[C@H]2CCN1C(=O)Cn1cc(C(C)=O)c3cc(NCC4CCCCC4)cc(c31)CCCCCCCCCCCO2
InChIInChI=1S/C37H55N3O4.C34H50N2O4.C31H45N3O4/c1-3-33(42)37-34-19-20-40(37)35(43)26-39-25-32(27(2)41)31-23-30(38-24-28-16-12-11-13-17-28)22-29(36(31)39)18-14-9-7-5-4-6-8-10-15-21-44-34;1-5-30(38)34-31-16-17-36(34)32(39)23-35-22-29(25(4)37)28-21-26(19-24(2)3)20-27(33(28)35)15-13-11-9-7-6-8-10-12-14-18-40-31;1-4-27(36)31-28-15-16-34(31)29(37)21-33-20-26(22(2)35)25-19-24(32-3)18-23(30(25)33)14-12-10-8-6-5-7-9-11-13-17-38-28/h22-23,25,28,34,37-38H,3-21,24,26H2,1-2H3;20-22,24,31,34H,5-19,23H2,1-4H3;18-20,28,31-32H,4-17,21H2,1-3H3/t34-,37-;31-,34-;28-,31-/m111/s1
InChIKeyAUYLBKMMXOOJAS-NVKORMNXSA-N
XLogP20.86
TPSA229.89 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001680.37
LogP ≤ 520.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Analyze (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;(7R,28S)-25-acetyl-22-(methylamino)-28-propanoyl-8-oxa-1,4-diazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-22-(2-methylpropyl)-28-propanoyl-8-oxa-1,4-diazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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;(7R,28S)-25-acetyl-22-(methylamino)-28-propanoyl-8-oxa-1,4-diazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-22-(2-methylpropyl)-28-propanoyl-8-oxa-1,4-diazatetracyclo[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-(cyclohexylmethylamino)-28-propanoyl-8-oxa-1,4-diazatetracyclo[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-diazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-22-(2-methylpropyl)-28-propanoyl-8-oxa-1,4-diazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one (CID 167538149) is (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;(7R,28S)-25-acetyl-22-(methylamino)-28-propanoyl-8-oxa-1,4-diazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-22-(2-methylpropyl)-28-propanoyl-8-oxa-1,4-diazatetracyclo[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-(cyclohexylmethylamino)-28-propanoyl-8-oxa-1,4-diazatetracyclo[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-diazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-22-(2-methylpropyl)-28-propanoyl-8-oxa-1,4-diazatetracyclo[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-(cyclohexylmethylamino)-28-propanoyl-8-oxa-1,4-diazatetracyclo[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-diazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-22-(2-methylpropyl)-28-propanoyl-8-oxa-1,4-diazatetracyclo[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)Cn1cc(C(C)=O)c3cc(CC(C)C)cc(c31)CCCCCCCCCCCO2.CCC(=O)[C@@H]1[C@H]2CCN1C(=O)Cn1cc(C(C)=O)c3cc(NC)cc(c31)CCCCCCCCCCCO2.CCC(=O)[C@@H]1[C@H]2CCN1C(=O)Cn1cc(C(C)=O)c3cc(NCC4CCCCC4)cc(c31)CCCCCCCCCCCO2.
What is the InChIKey of (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;(7R,28S)-25-acetyl-22-(methylamino)-28-propanoyl-8-oxa-1,4-diazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-22-(2-methylpropyl)-28-propanoyl-8-oxa-1,4-diazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one?
The InChIKey is AUYLBKMMXOOJAS-NVKORMNXSA-N. The full InChI is InChI=1S/C37H55N3O4.C34H50N2O4.C31H45N3O4/c1-3-33(42)37-34-19-20-40(37)35(43)26-39-25-32(27(2)41)31-23-30(38-24-28-16-12-11-13-17-28)22-29(36(31)39)18-14-9-7-5-4-6-8-10-15-21-44-34;1-5-30(38)34-31-16-17-36(34)32(39)23-35-22-29(25(4)37)28-21-26(19-24(2)3)20-27(33(28)35)15-13-11-9-7-6-8-10-12-14-18-40-31;1-4-27(36)31-28-15-16-34(31)29(37)21-33-20-26(22(2)35)25-19-24(32-3)18-23(30(25)33)14-12-10-8-6-5-7-9-11-13-17-38-28/h22-23,25,28,34,37-38H,3-21,24,26H2,1-2H3;20-22,24,31,34H,5-19,23H2,1-4H3;18-20,28,31-32H,4-17,21H2,1-3H3/t34-,37-;31-,34-;28-,31-/m111/s1.
What are the key properties of (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;(7R,28S)-25-acetyl-22-(methylamino)-28-propanoyl-8-oxa-1,4-diazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-22-(2-methylpropyl)-28-propanoyl-8-oxa-1,4-diazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one?
(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;(7R,28S)-25-acetyl-22-(methylamino)-28-propanoyl-8-oxa-1,4-diazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-22-(2-methylpropyl)-28-propanoyl-8-oxa-1,4-diazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one has a molecular weight of 1680.37 g/mol, XLogP of 20.86, 15 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (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;(7R,28S)-25-acetyl-22-(methylamino)-28-propanoyl-8-oxa-1,4-diazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one;(7R,28S)-25-acetyl-22-(2-methylpropyl)-28-propanoyl-8-oxa-1,4-diazatetracyclo[18.6.1.14,7.024,27]octacosa-20(27),21,23,25-tetraen-3-one is sourced from PubChem (CID 167538149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).