(4S,11S,17R)-4,7-dimethyl-13,17-bis(2-methylpropyl)-11-phenyl-6,19-dioxa-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione

C30H40N6O5 — CID 162625934

IUPAC(4S,11S,17R)-4,7-dimethyl-13,17-bis(2-methylpropyl)-11-phenyl-6,19-dioxa-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione
SMILESCc1oc2nc1C(=O)N[C@@H](c1ccccc1)CN(CC(C)C)CC(=O)N[C@H](CC(C)C)c1nc(co1)C(=O)N[C@H]2C
InChIInChI=1S/C30H40N6O5/c1-17(2)12-22-30-34-24(16-40-30)27(38)31-19(5)29-35-26(20(6)41-29)28(39)33-23(21-10-8-7-9-11-21)14-36(13-18(3)4)15-25(37)32-22/h7-11,16-19,22-23H,12-15H2,1-6H3,(H,31,38)(H,32,37)(H,33,39)/t19-,22+,23+/m0/s1
InChIKeySYRUCRWRCVBSRG-WWPVKYPJSA-N
MW564.69 g/mol
LogP4.11
Rot. Bonds5

About (4S,11S,17R)-4,7-dimethyl-13,17-bis(2-methylpropyl)-11-phenyl-6,19-dioxa-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione

(4S,11S,17R)-4,7-dimethyl-13,17-bis(2-methylpropyl)-11-phenyl-6,19-dioxa-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione (PubChem CID 162625934) has the molecular formula C30H40N6O5 and a molecular weight of 564.69 g/mol. Its IUPAC name is (4S,11S,17R)-4,7-dimethyl-13,17-bis(2-methylpropyl)-11-phenyl-6,19-dioxa-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione.

Molecular Properties

Compound Name(4S,11S,17R)-4,7-dimethyl-13,17-bis(2-methylpropyl)-11-phenyl-6,19-dioxa-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione
PubChem CID162625934
Molecular FormulaC30H40N6O5
Molecular Weight564.69 g/mol
Exact Mass564.31
IUPAC Name(4S,11S,17R)-4,7-dimethyl-13,17-bis(2-methylpropyl)-11-phenyl-6,19-dioxa-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione
SMILESCc1oc2nc1C(=O)N[C@@H](c1ccccc1)CN(CC(C)C)CC(=O)N[C@H](CC(C)C)c1nc(co1)C(=O)N[C@H]2C
InChIInChI=1S/C30H40N6O5/c1-17(2)12-22-30-34-24(16-40-30)27(38)31-19(5)29-35-26(20(6)41-29)28(39)33-23(21-10-8-7-9-11-21)14-36(13-18(3)4)15-25(37)32-22/h7-11,16-19,22-23H,12-15H2,1-6H3,(H,31,38)(H,32,37)(H,33,39)/t19-,22+,23+/m0/s1
InChIKeySYRUCRWRCVBSRG-WWPVKYPJSA-N
XLogP4.11
TPSA142.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.69
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (4S,11S,17R)-4,7-dimethyl-13,17-bis(2-methylpropyl)-11-phenyl-6,19-dioxa-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S,11S,17R)-4,7-dimethyl-17-(2-methylpropyl)-11-phenyl-13-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-6,19-dioxa-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione
CID 162634799
(4R,11R,17R)-17-benzyl-4-methyl-11-(2-methylpropyl)-13-(oxan-4-ylmethyl)-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione
CID 165420700
(4R,11R,17R)-17-benzyl-4-methyl-11-(2-methylpropyl)-13-[(E)-3-phenylprop-2-enoyl]-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione
CID 163305926
(4R,11R,17S)-11-benzyl-4,20-dimethyl-13-(3-methylbut-2-enyl)-17-propan-2-yl-19-oxa-6-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione
CID 162627785
N-[(5S,7S,10S,17R,20R)-10-benzyl-20-methyl-17-(2-methylpropyl)-2,8,15,18-tetraoxo-12,22-dioxa-3,9,16,19,24,25-hexazatetracyclo[19.2.1.111,14.03,7]pentacosa-1(23),11(25),13,21(24)-tetraen-5-yl]-2-phenylacetamide
CID 154569391
(4R,11R,17R)-17-benzyl-13-[2-(1H-indol-3-yl)acetyl]-4-methyl-11-(2-methylpropyl)-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione
CID 164688659
(4R,11R,17R)-17-benzyl-13-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-4-methyl-11-(2-methylpropyl)-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione
CID 163307754
(4R,11R,17S)-11-benzyl-4,20-dimethyl-13-(2-methylpropanoyl)-17-propan-2-yl-19-oxa-6-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione
CID 165421324
N-[(5S,7S,10S,17R,20R)-10-benzyl-20-methyl-17-(2-methylpropyl)-2,8,15,18-tetraoxo-12,22-dioxa-3,9,16,19,24,25-hexazatetracyclo[19.2.1.111,14.03,7]pentacosa-1(23),11(25),13,21(24)-tetraen-5-yl]benzamide
CID 154570039
(4S,17S)-17-benzyl-13-(2,4-dimethyl-1,3-oxazole-5-carbonyl)-4-(2-methylpropyl)-19-oxa-6-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione
CID 137340608
(4R,11R,17S)-11-benzyl-4,20-dimethyl-13-morpholin-4-ylsulfonyl-17-propan-2-yl-19-oxa-6-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione
CID 166616968
(2R,15S)-15-benzyl-10-(3-methylbutanoyl)-2-(2-methylpropyl)-7,20-dioxa-3,6,10,13,16,21-hexazatricyclo[16.2.1.15,8]docosa-1(21),5,8(22),18-tetraene-4,14,17-trione
CID 154820079

Frequently Asked Questions

What is the IUPAC name of (4S,11S,17R)-4,7-dimethyl-13,17-bis(2-methylpropyl)-11-phenyl-6,19-dioxa-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione?
The IUPAC name of (4S,11S,17R)-4,7-dimethyl-13,17-bis(2-methylpropyl)-11-phenyl-6,19-dioxa-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione (CID 162625934) is (4S,11S,17R)-4,7-dimethyl-13,17-bis(2-methylpropyl)-11-phenyl-6,19-dioxa-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione.
What is the SMILES notation for (4S,11S,17R)-4,7-dimethyl-13,17-bis(2-methylpropyl)-11-phenyl-6,19-dioxa-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione?
The canonical SMILES for (4S,11S,17R)-4,7-dimethyl-13,17-bis(2-methylpropyl)-11-phenyl-6,19-dioxa-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione is Cc1oc2nc1C(=O)N[C@@H](c1ccccc1)CN(CC(C)C)CC(=O)N[C@H](CC(C)C)c1nc(co1)C(=O)N[C@H]2C.
What is the InChIKey of (4S,11S,17R)-4,7-dimethyl-13,17-bis(2-methylpropyl)-11-phenyl-6,19-dioxa-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione?
The InChIKey is SYRUCRWRCVBSRG-WWPVKYPJSA-N. The full InChI is InChI=1S/C30H40N6O5/c1-17(2)12-22-30-34-24(16-40-30)27(38)31-19(5)29-35-26(20(6)41-29)28(39)33-23(21-10-8-7-9-11-21)14-36(13-18(3)4)15-25(37)32-22/h7-11,16-19,22-23H,12-15H2,1-6H3,(H,31,38)(H,32,37)(H,33,39)/t19-,22+,23+/m0/s1.
What are the key properties of (4S,11S,17R)-4,7-dimethyl-13,17-bis(2-methylpropyl)-11-phenyl-6,19-dioxa-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione?
(4S,11S,17R)-4,7-dimethyl-13,17-bis(2-methylpropyl)-11-phenyl-6,19-dioxa-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione has a molecular weight of 564.69 g/mol, XLogP of 4.11, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,11S,17R)-4,7-dimethyl-13,17-bis(2-methylpropyl)-11-phenyl-6,19-dioxa-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione is sourced from PubChem (CID 162625934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).