(5S)-5,26-di(propan-2-yl)-3,28-dioxa-6,15,16,25,34,35-hexazapentacyclo[28.3.1.114,17.08,13.018,23]pentatriaconta-1(33),8,10,12,14,17(35),18,20,22,30(34),31-undecaene-4,7,24,27-tetrone

C33H34N6O6 — CID 177450388

IUPAC(5S)-5,26-di(propan-2-yl)-3,28-dioxa-6,15,16,25,34,35-hexazapentacyclo[28.3.1.114,17.08,13.018,23]pentatriaconta-1(33),8,10,12,14,17(35),18,20,22,30(34),31-undecaene-4,7,24,27-tetrone
SMILESCC(C)C1NC(=O)c2ccccc2-c2nc(n[nH]2)-c2ccccc2C(=O)N[C@@H](C(C)C)C(=O)OCc2cccc(n2)COC1=O
InChIInChI=1S/C33H34N6O6/c1-18(2)26-32(42)44-16-20-10-9-11-21(34-20)17-45-33(43)27(19(3)4)36-31(41)25-15-8-6-13-23(25)29-37-28(38-39-29)22-12-5-7-14-24(22)30(40)35-26/h5-15,18-19,26-27H,16-17H2,1-4H3,(H,35,40)(H,36,41)(H,37,38,39)/t26-,27?/m0/s1
InChIKeyHHEXGQSDGMCXGO-QBHOUYDASA-N
MW610.67 g/mol
LogP3.84
Rot. Bonds2

About (5S)-5,26-di(propan-2-yl)-3,28-dioxa-6,15,16,25,34,35-hexazapentacyclo[28.3.1.114,17.08,13.018,23]pentatriaconta-1(33),8,10,12,14,17(35),18,20,22,30(34),31-undecaene-4,7,24,27-tetrone

(5S)-5,26-di(propan-2-yl)-3,28-dioxa-6,15,16,25,34,35-hexazapentacyclo[28.3.1.114,17.08,13.018,23]pentatriaconta-1(33),8,10,12,14,17(35),18,20,22,30(34),31-undecaene-4,7,24,27-tetrone (PubChem CID 177450388) has the molecular formula C33H34N6O6 and a molecular weight of 610.67 g/mol. Its IUPAC name is (5S)-5,26-di(propan-2-yl)-3,28-dioxa-6,15,16,25,34,35-hexazapentacyclo[28.3.1.114,17.08,13.018,23]pentatriaconta-1(33),8,10,12,14,17(35),18,20,22,30(34),31-undecaene-4,7,24,27-tetrone.

Molecular Properties

Compound Name(5S)-5,26-di(propan-2-yl)-3,28-dioxa-6,15,16,25,34,35-hexazapentacyclo[28.3.1.114,17.08,13.018,23]pentatriaconta-1(33),8,10,12,14,17(35),18,20,22,30(34),31-undecaene-4,7,24,27-tetrone
PubChem CID177450388
Molecular FormulaC33H34N6O6
Molecular Weight610.67 g/mol
Exact Mass610.25
IUPAC Name(5S)-5,26-di(propan-2-yl)-3,28-dioxa-6,15,16,25,34,35-hexazapentacyclo[28.3.1.114,17.08,13.018,23]pentatriaconta-1(33),8,10,12,14,17(35),18,20,22,30(34),31-undecaene-4,7,24,27-tetrone
SMILESCC(C)C1NC(=O)c2ccccc2-c2nc(n[nH]2)-c2ccccc2C(=O)N[C@@H](C(C)C)C(=O)OCc2cccc(n2)COC1=O
InChIInChI=1S/C33H34N6O6/c1-18(2)26-32(42)44-16-20-10-9-11-21(34-20)17-45-33(43)27(19(3)4)36-31(41)25-15-8-6-13-23(25)29-37-28(38-39-29)22-12-5-7-14-24(22)30(40)35-26/h5-15,18-19,26-27H,16-17H2,1-4H3,(H,35,40)(H,36,41)(H,37,38,39)/t26-,27?/m0/s1
InChIKeyHHEXGQSDGMCXGO-QBHOUYDASA-N
XLogP3.84
TPSA165.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.67
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (5S)-5,26-di(propan-2-yl)-3,28-dioxa-6,15,16,25,34,35-hexazapentacyclo[28.3.1.114,17.08,13.018,23]pentatriaconta-1(33),8,10,12,14,17(35),18,20,22,30(34),31-undecaene-4,7,24,27-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-5,26-di(propan-2-yl)-3,28-dioxa-6,15,16,25,34,35-hexazapentacyclo[28.3.1.114,17.08,13.018,23]pentatriaconta-1(33),8,10,12,14,17(35),18,20,22,30(34),31-undecaene-4,7,24,27-tetrone?
The IUPAC name of (5S)-5,26-di(propan-2-yl)-3,28-dioxa-6,15,16,25,34,35-hexazapentacyclo[28.3.1.114,17.08,13.018,23]pentatriaconta-1(33),8,10,12,14,17(35),18,20,22,30(34),31-undecaene-4,7,24,27-tetrone (CID 177450388) is (5S)-5,26-di(propan-2-yl)-3,28-dioxa-6,15,16,25,34,35-hexazapentacyclo[28.3.1.114,17.08,13.018,23]pentatriaconta-1(33),8,10,12,14,17(35),18,20,22,30(34),31-undecaene-4,7,24,27-tetrone.
What is the SMILES notation for (5S)-5,26-di(propan-2-yl)-3,28-dioxa-6,15,16,25,34,35-hexazapentacyclo[28.3.1.114,17.08,13.018,23]pentatriaconta-1(33),8,10,12,14,17(35),18,20,22,30(34),31-undecaene-4,7,24,27-tetrone?
The canonical SMILES for (5S)-5,26-di(propan-2-yl)-3,28-dioxa-6,15,16,25,34,35-hexazapentacyclo[28.3.1.114,17.08,13.018,23]pentatriaconta-1(33),8,10,12,14,17(35),18,20,22,30(34),31-undecaene-4,7,24,27-tetrone is CC(C)C1NC(=O)c2ccccc2-c2nc(n[nH]2)-c2ccccc2C(=O)N[C@@H](C(C)C)C(=O)OCc2cccc(n2)COC1=O.
What is the InChIKey of (5S)-5,26-di(propan-2-yl)-3,28-dioxa-6,15,16,25,34,35-hexazapentacyclo[28.3.1.114,17.08,13.018,23]pentatriaconta-1(33),8,10,12,14,17(35),18,20,22,30(34),31-undecaene-4,7,24,27-tetrone?
The InChIKey is HHEXGQSDGMCXGO-QBHOUYDASA-N. The full InChI is InChI=1S/C33H34N6O6/c1-18(2)26-32(42)44-16-20-10-9-11-21(34-20)17-45-33(43)27(19(3)4)36-31(41)25-15-8-6-13-23(25)29-37-28(38-39-29)22-12-5-7-14-24(22)30(40)35-26/h5-15,18-19,26-27H,16-17H2,1-4H3,(H,35,40)(H,36,41)(H,37,38,39)/t26-,27?/m0/s1.
What are the key properties of (5S)-5,26-di(propan-2-yl)-3,28-dioxa-6,15,16,25,34,35-hexazapentacyclo[28.3.1.114,17.08,13.018,23]pentatriaconta-1(33),8,10,12,14,17(35),18,20,22,30(34),31-undecaene-4,7,24,27-tetrone?
(5S)-5,26-di(propan-2-yl)-3,28-dioxa-6,15,16,25,34,35-hexazapentacyclo[28.3.1.114,17.08,13.018,23]pentatriaconta-1(33),8,10,12,14,17(35),18,20,22,30(34),31-undecaene-4,7,24,27-tetrone has a molecular weight of 610.67 g/mol, XLogP of 3.84, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5,26-di(propan-2-yl)-3,28-dioxa-6,15,16,25,34,35-hexazapentacyclo[28.3.1.114,17.08,13.018,23]pentatriaconta-1(33),8,10,12,14,17(35),18,20,22,30(34),31-undecaene-4,7,24,27-tetrone is sourced from PubChem (CID 177450388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).