(1S,9R,13R,16Z)-11-amino-13-ethyl-23,23-dimethyl-9-propyl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4,6,8(29),11,16,18(26),19,21(25)-octaene-3,28-dione

C32H40N4O3 — CID 176564885

IUPAC(1S,9R,13R,16Z)-11-amino-13-ethyl-23,23-dimethyl-9-propyl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4,6,8(29),11,16,18(26),19,21(25)-octaene-3,28-dione
SMILESCCC[C@@H]1c2cccc(c2)C(=O)N[C@H]2CC(C)(C)Oc3ccc(cc32)/C=C\CC[C@]2(CC)CC(=O)N1C(N)=N2
InChIInChI=1S/C32H40N4O3/c1-5-10-26-22-12-9-13-23(18-22)29(38)34-25-19-31(3,4)39-27-15-14-21(17-24(25)27)11-7-8-16-32(6-2)20-28(37)36(26)30(33)35-32/h7,9,11-15,17-18,25-26H,5-6,8,10,16,19-20H2,1-4H3,(H2,33,35)(H,34,38)/b11-7-/t25-,26+,32+/m0/s1
InChIKeyJEGKGXCJVMETCZ-NWBMRQLTSA-N
MW528.70 g/mol
LogP6.06
Rot. Bonds3

About (1S,9R,13R,16Z)-11-amino-13-ethyl-23,23-dimethyl-9-propyl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4,6,8(29),11,16,18(26),19,21(25)-octaene-3,28-dione

(1S,9R,13R,16Z)-11-amino-13-ethyl-23,23-dimethyl-9-propyl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4,6,8(29),11,16,18(26),19,21(25)-octaene-3,28-dione (PubChem CID 176564885) has the molecular formula C32H40N4O3 and a molecular weight of 528.70 g/mol. Its IUPAC name is (1S,9R,13R,16Z)-11-amino-13-ethyl-23,23-dimethyl-9-propyl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4,6,8(29),11,16,18(26),19,21(25)-octaene-3,28-dione.

Molecular Properties

Compound Name(1S,9R,13R,16Z)-11-amino-13-ethyl-23,23-dimethyl-9-propyl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4,6,8(29),11,16,18(26),19,21(25)-octaene-3,28-dione
PubChem CID176564885
Molecular FormulaC32H40N4O3
Molecular Weight528.70 g/mol
Exact Mass528.31
IUPAC Name(1S,9R,13R,16Z)-11-amino-13-ethyl-23,23-dimethyl-9-propyl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4,6,8(29),11,16,18(26),19,21(25)-octaene-3,28-dione
SMILESCCC[C@@H]1c2cccc(c2)C(=O)N[C@H]2CC(C)(C)Oc3ccc(cc32)/C=C\CC[C@]2(CC)CC(=O)N1C(N)=N2
InChIInChI=1S/C32H40N4O3/c1-5-10-26-22-12-9-13-23(18-22)29(38)34-25-19-31(3,4)39-27-15-14-21(17-24(25)27)11-7-8-16-32(6-2)20-28(37)36(26)30(33)35-32/h7,9,11-15,17-18,25-26H,5-6,8,10,16,19-20H2,1-4H3,(H2,33,35)(H,34,38)/b11-7-/t25-,26+,32+/m0/s1
InChIKeyJEGKGXCJVMETCZ-NWBMRQLTSA-N
XLogP6.06
TPSA97.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.70
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,9R,13R,16Z)-11-amino-13-ethyl-23,23-dimethyl-9-propyl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4,6,8(29),11,16,18(26),19,21(25)-octaene-3,28-dione with MolForge

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Related Compounds

(1R,9R,13R,16E,23R)-11-amino-9,13-diethyl-23-hydroxy-2,10,12-triazapentacyclo[16.5.2.210,13.14,8.021,24]octacosa-4,6,8(28),11,16,18(25),19,21(24)-octaene-3,27-dione
CID 176564768
(1R,5R,17S)-3-amino-5-ethyl-15,15-dimethyl-14,24-dioxa-2,4,18-triazahexacyclo[18.6.2.22,5.210,13.012,17.023,27]dotriaconta-3,10,12,20(28),21,23(27),29-heptaene-9,19,32-trione
CID 168919138
(1R,5R,18S)-3-amino-5-ethyl-16,16-dimethyl-10,15,25-trioxa-2,4,19-triazahexacyclo[19.6.2.22,5.211,14.013,18.024,28]tritriaconta-3,11,13,21(29),22,24(28),30-heptaene-20,33-dione
CID 168919177
(1R,5R,8Z,16R,17S)-3-amino-5-ethyl-16-(methoxymethyl)-14,24-dioxa-2,4,18-triazahexacyclo[18.6.2.22,5.210,13.012,17.023,27]dotriaconta-3,8,10,12,20(28),21,23(27),29-octaene-19,32-dione
CID 168919010
(1R,5R,9Z,16R,17R)-3-amino-5-ethyl-16-hydroxy-24-oxa-2,4,18-triazahexacyclo[18.6.2.22,5.211,14.013,17.023,27]dotriaconta-3,9,11,13,20(28),21,23(27),29-octaene-19,32-dione
CID 168919332
tert-butyl N-[(2E,20S)-6-ethyl-22,22-dimethyl-18,29-dioxo-13,23-dioxa-7,9,19-triazapentacyclo[18.6.2.26,9.010,15.024,28]triaconta-1(27),2,7,24(28),25-pentaen-8-yl]carbamate
CID 176564748
(6R)-8-amino-6-ethyl-18,18-dimethyl-19-oxa-7,9,15-triazatetracyclo[14.6.2.26,9.020,24]hexacosa-1(23),7,20(24),21-tetraene-14,25-dione
CID 176564736
(16Z)-11-amino-7-(1-methoxyethyl)-23,23-dimethyl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4(29),5,7,11,16,18(26),19,21(25)-octaene-3,28-dione
CID 168919022
(16E)-11-amino-23,23-dimethyl-7-propan-2-yl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4(29),5,7,11,16,18(26),19,21(25)-octaene-3,28-dione;ethane
CID 168919326
(1R,5R,17S)-3-amino-5-ethyl-8-hydroxy-15,15-dimethyl-7-prop-1-en-2-yl-14,24-dioxa-2,4,18-triazahexacyclo[18.6.2.22,5.210,13.012,17.023,27]dotriaconta-3,10,12,20(28),21,23(27),29-heptaene-19,32-dione
CID 168919045
(1R,13R,23R)-11-amino-13-ethyl-23-hydroxy-9-(2,2,2-trifluoroethyl)-2,10,12-triazapentacyclo[16.5.2.210,13.14,8.021,24]octacosa-4,6,8(28),11,18(25),19,21(24)-heptaene-3,27-dione
CID 176564721
(1S,9R,13R)-11-amino-13-ethyl-4,9,23,23-tetramethyl-6-(trifluoromethyl)-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-6,8(29),11,18(26),19,21(25)-hexaene-3,28-dione
CID 176564905

Frequently Asked Questions

What is the IUPAC name of (1S,9R,13R,16Z)-11-amino-13-ethyl-23,23-dimethyl-9-propyl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4,6,8(29),11,16,18(26),19,21(25)-octaene-3,28-dione?
The IUPAC name of (1S,9R,13R,16Z)-11-amino-13-ethyl-23,23-dimethyl-9-propyl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4,6,8(29),11,16,18(26),19,21(25)-octaene-3,28-dione (CID 176564885) is (1S,9R,13R,16Z)-11-amino-13-ethyl-23,23-dimethyl-9-propyl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4,6,8(29),11,16,18(26),19,21(25)-octaene-3,28-dione.
What is the SMILES notation for (1S,9R,13R,16Z)-11-amino-13-ethyl-23,23-dimethyl-9-propyl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4,6,8(29),11,16,18(26),19,21(25)-octaene-3,28-dione?
The canonical SMILES for (1S,9R,13R,16Z)-11-amino-13-ethyl-23,23-dimethyl-9-propyl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4,6,8(29),11,16,18(26),19,21(25)-octaene-3,28-dione is CCC[C@@H]1c2cccc(c2)C(=O)N[C@H]2CC(C)(C)Oc3ccc(cc32)/C=C\CC[C@]2(CC)CC(=O)N1C(N)=N2.
What is the InChIKey of (1S,9R,13R,16Z)-11-amino-13-ethyl-23,23-dimethyl-9-propyl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4,6,8(29),11,16,18(26),19,21(25)-octaene-3,28-dione?
The InChIKey is JEGKGXCJVMETCZ-NWBMRQLTSA-N. The full InChI is InChI=1S/C32H40N4O3/c1-5-10-26-22-12-9-13-23(18-22)29(38)34-25-19-31(3,4)39-27-15-14-21(17-24(25)27)11-7-8-16-32(6-2)20-28(37)36(26)30(33)35-32/h7,9,11-15,17-18,25-26H,5-6,8,10,16,19-20H2,1-4H3,(H2,33,35)(H,34,38)/b11-7-/t25-,26+,32+/m0/s1.
What are the key properties of (1S,9R,13R,16Z)-11-amino-13-ethyl-23,23-dimethyl-9-propyl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4,6,8(29),11,16,18(26),19,21(25)-octaene-3,28-dione?
(1S,9R,13R,16Z)-11-amino-13-ethyl-23,23-dimethyl-9-propyl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4,6,8(29),11,16,18(26),19,21(25)-octaene-3,28-dione has a molecular weight of 528.70 g/mol, XLogP of 6.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,13R,16Z)-11-amino-13-ethyl-23,23-dimethyl-9-propyl-22-oxa-2,10,12-triazapentacyclo[16.6.2.210,13.14,8.021,25]nonacosa-4,6,8(29),11,16,18(26),19,21(25)-octaene-3,28-dione is sourced from PubChem (CID 176564885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).