(2R,5S,11S,14S,18E)-14-cyclohexyl-2,11-dimethyl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone

C31H39N5O5 — CID 72694398

IUPAC(2R,5S,11S,14S,18E)-14-cyclohexyl-2,11-dimethyl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone
SMILESC[C@@H]1NC(=O)[C@H](C2CCCCC2)NC(=O)C/C=C/c2cc3cc(ccc3cn2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C1=O
InChIInChI=1S/C31H39N5O5/c1-19-30(39)36-15-7-11-26(35-36)31(40)41-20(2)22-13-14-23-18-32-25(17-24(23)16-22)10-6-12-27(37)34-28(29(38)33-19)21-8-4-3-5-9-21/h6,10,13-14,16-21,26,28,35H,3-5,7-9,11-12,15H2,1-2H3,(H,33,38)(H,34,37)/b10-6+/t19-,20+,26-,28-/m0/s1
InChIKeySYPFADWMOZYAKU-YQCKIQEKSA-N
MW561.68 g/mol
LogP3.32
Rot. Bonds1

About (2R,5S,11S,14S,18E)-14-cyclohexyl-2,11-dimethyl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone

(2R,5S,11S,14S,18E)-14-cyclohexyl-2,11-dimethyl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone (PubChem CID 72694398) has the molecular formula C31H39N5O5 and a molecular weight of 561.68 g/mol. Its IUPAC name is (2R,5S,11S,14S,18E)-14-cyclohexyl-2,11-dimethyl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone.

Molecular Properties

Compound Name(2R,5S,11S,14S,18E)-14-cyclohexyl-2,11-dimethyl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone
PubChem CID72694398
Molecular FormulaC31H39N5O5
Molecular Weight561.68 g/mol
Exact Mass561.30
IUPAC Name(2R,5S,11S,14S,18E)-14-cyclohexyl-2,11-dimethyl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone
SMILESC[C@@H]1NC(=O)[C@H](C2CCCCC2)NC(=O)C/C=C/c2cc3cc(ccc3cn2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C1=O
InChIInChI=1S/C31H39N5O5/c1-19-30(39)36-15-7-11-26(35-36)31(40)41-20(2)22-13-14-23-18-32-25(17-24(23)16-22)10-6-12-27(37)34-28(29(38)33-19)21-8-4-3-5-9-21/h6,10,13-14,16-21,26,28,35H,3-5,7-9,11-12,15H2,1-2H3,(H,33,38)(H,34,37)/b10-6+/t19-,20+,26-,28-/m0/s1
InChIKeySYPFADWMOZYAKU-YQCKIQEKSA-N
XLogP3.32
TPSA129.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.68
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R,5S,11S,14S,18E)-14-cyclohexyl-2,11-dimethyl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone with MolForge

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Related Compounds

(2R,5S,11S,14S,18E)-2,11-dimethyl-14-(propan-2-yl)-3-oxa-9,12,15,21,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone
CID 72694397
(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-(propan-2-yl)-3-oxa-9,12,15,26,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone
CID 72694802
(2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13,16-tetrone
CID 72694496
(2R,5S,11S,14S,20E)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,23,31-pentazatetracyclo[20.5.3.15,9.025,29]hentriaconta-1(28),20,22,24,26,29-hexaene-4,10,13,16-tetrone
CID 72694602
(2R,5S,11S,14S,21E)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,24,32-pentazatetracyclo[21.5.3.15,9.026,30]dotriaconta-1(29),21,23,25,27,30-hexaene-4,10,13,16-tetrone
CID 72694604
(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone
CID 72694902
(2R,5S,11S,14S)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),20,22,24,27-pentaene-4,10,13,16-tetrone
CID 89952852
(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-14-propan-2-yl-15-oxa-3,9,12,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone
CID 118175772
(2R,5S,11S,14S,17R,18R,19E)-18-methoxy-2,11,17-trimethyl-14-propan-2-yl-3-oxa-9,12,15,22,30-pentazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13,16-tetrone
CID 145949740
(2R,5S,11S,14S,19E)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,22,30-pentazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13,16-tetrone
CID 145956123
5S-N-((2-Pyridinyl)methoxycarbonyl)valinylamino-2-((N-3-pyridinyl)methoxycarbonyl)amino-4S-hydroxy-1,6-diphenyl-2-azahexane
CID 475580
(2R,5S,11S,14S,18E)-4',4'-difluoro-2,11-dimethyl-14-propan-2-ylspiro[3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-17,1'-cyclohexane]-4,10,13,16-tetrone
CID 72694400

Frequently Asked Questions

What is the IUPAC name of (2R,5S,11S,14S,18E)-14-cyclohexyl-2,11-dimethyl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone?
The IUPAC name of (2R,5S,11S,14S,18E)-14-cyclohexyl-2,11-dimethyl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone (CID 72694398) is (2R,5S,11S,14S,18E)-14-cyclohexyl-2,11-dimethyl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone.
What is the SMILES notation for (2R,5S,11S,14S,18E)-14-cyclohexyl-2,11-dimethyl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone?
The canonical SMILES for (2R,5S,11S,14S,18E)-14-cyclohexyl-2,11-dimethyl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone is C[C@@H]1NC(=O)[C@H](C2CCCCC2)NC(=O)C/C=C/c2cc3cc(ccc3cn2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C1=O.
What is the InChIKey of (2R,5S,11S,14S,18E)-14-cyclohexyl-2,11-dimethyl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone?
The InChIKey is SYPFADWMOZYAKU-YQCKIQEKSA-N. The full InChI is InChI=1S/C31H39N5O5/c1-19-30(39)36-15-7-11-26(35-36)31(40)41-20(2)22-13-14-23-18-32-25(17-24(23)16-22)10-6-12-27(37)34-28(29(38)33-19)21-8-4-3-5-9-21/h6,10,13-14,16-21,26,28,35H,3-5,7-9,11-12,15H2,1-2H3,(H,33,38)(H,34,37)/b10-6+/t19-,20+,26-,28-/m0/s1.
What are the key properties of (2R,5S,11S,14S,18E)-14-cyclohexyl-2,11-dimethyl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone?
(2R,5S,11S,14S,18E)-14-cyclohexyl-2,11-dimethyl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone has a molecular weight of 561.68 g/mol, XLogP of 3.32, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,11S,14S,18E)-14-cyclohexyl-2,11-dimethyl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone is sourced from PubChem (CID 72694398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).