methyl (4R)-4-[(2S,8R,15R,16R)-2,16-dimethyl-6,18-dioxo-5,17-diazatetracyclo[9.8.0.02,8.012,16]nonadecan-15-yl]pentanoate

C25H40N2O4 — CID 170908034

IUPACmethyl (4R)-4-[(2S,8R,15R,16R)-2,16-dimethyl-6,18-dioxo-5,17-diazatetracyclo[9.8.0.02,8.012,16]nonadecan-15-yl]pentanoate
SMILESCOC(=O)CC[C@@H](C)[C@H]1CCC2C3CC[C@@H]4CC(=O)NCC[C@]4(C)C3CC(=O)N[C@@]21C
InChIInChI=1S/C25H40N2O4/c1-15(5-10-23(30)31-4)18-8-9-19-17-7-6-16-13-21(28)26-12-11-24(16,2)20(17)14-22(29)27-25(18,19)3/h15-20H,5-14H2,1-4H3,(H,26,28)(H,27,29)/t15-,16-,17?,18-,19?,20?,24+,25-/m1/s1
InChIKeyOUXODJOQSKICDA-MHPOMNQRSA-N
MW432.61 g/mol
LogP3.44
Rot. Bonds4

About methyl (4R)-4-[(2S,8R,15R,16R)-2,16-dimethyl-6,18-dioxo-5,17-diazatetracyclo[9.8.0.02,8.012,16]nonadecan-15-yl]pentanoate

methyl (4R)-4-[(2S,8R,15R,16R)-2,16-dimethyl-6,18-dioxo-5,17-diazatetracyclo[9.8.0.02,8.012,16]nonadecan-15-yl]pentanoate (PubChem CID 170908034) has the molecular formula C25H40N2O4 and a molecular weight of 432.61 g/mol. Its IUPAC name is methyl (4R)-4-[(2S,8R,15R,16R)-2,16-dimethyl-6,18-dioxo-5,17-diazatetracyclo[9.8.0.02,8.012,16]nonadecan-15-yl]pentanoate.

Molecular Properties

Compound Namemethyl (4R)-4-[(2S,8R,15R,16R)-2,16-dimethyl-6,18-dioxo-5,17-diazatetracyclo[9.8.0.02,8.012,16]nonadecan-15-yl]pentanoate
PubChem CID170908034
Molecular FormulaC25H40N2O4
Molecular Weight432.61 g/mol
Exact Mass432.30
IUPAC Namemethyl (4R)-4-[(2S,8R,15R,16R)-2,16-dimethyl-6,18-dioxo-5,17-diazatetracyclo[9.8.0.02,8.012,16]nonadecan-15-yl]pentanoate
SMILESCOC(=O)CC[C@@H](C)[C@H]1CCC2C3CC[C@@H]4CC(=O)NCC[C@]4(C)C3CC(=O)N[C@@]21C
InChIInChI=1S/C25H40N2O4/c1-15(5-10-23(30)31-4)18-8-9-19-17-7-6-16-13-21(28)26-12-11-24(16,2)20(17)14-22(29)27-25(18,19)3/h15-20H,5-14H2,1-4H3,(H,26,28)(H,27,29)/t15-,16-,17?,18-,19?,20?,24+,25-/m1/s1
InChIKeyOUXODJOQSKICDA-MHPOMNQRSA-N
XLogP3.44
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.61
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (4R)-4-[(2S,8R,15R,16R)-2,16-dimethyl-6,18-dioxo-5,17-diazatetracyclo[9.8.0.02,8.012,16]nonadecan-15-yl]pentanoate with MolForge

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Related Compounds

methyl 4-(14-hydroxy-6,11-dimethyl-8-oxo-7-azatetracyclo[8.8.0.02,6.011,16]octadecan-5-yl)pentanoate
CID 71680538
methyl (4R)-4-[(1R,2S,5R,6R,10S,11S,14S,16R)-14-hydroxy-6,11-dimethyl-8-oxo-7-azatetracyclo[8.8.0.02,6.011,16]octadecan-5-yl]pentanoate
CID 71579856
methyl (4R)-4-[(1S,2S,8R,11R,12S,15R,16R)-2,16-dimethyl-6,10,17-trioxo-5-azatetracyclo[9.7.0.02,8.012,16]octadecan-15-yl]pentanoate
CID 53359929
methyl (4S)-4-[(5S,8S,9R,10S,13S,14R,17S)-10,13-dimethyl-3,12-dioxo-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 124914677
methyl (4S)-4-[(5R,8R,9R,10S,13R,14R,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 7056814
methyl 4-[(5R,10S,13R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 18869233
methyl 4-[(5R,8R,9S,10S,13R,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 59188316
ethane;methyl (4R)-4-(10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
CID 145266335
methyl (4S)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 99573346
methyl 4-[(3S,5R)-3-hydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 6428730
methyl (4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-amino-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 66966124
methyl (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 99597645

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(2S,8R,15R,16R)-2,16-dimethyl-6,18-dioxo-5,17-diazatetracyclo[9.8.0.02,8.012,16]nonadecan-15-yl]pentanoate?
The IUPAC name of methyl (4R)-4-[(2S,8R,15R,16R)-2,16-dimethyl-6,18-dioxo-5,17-diazatetracyclo[9.8.0.02,8.012,16]nonadecan-15-yl]pentanoate (CID 170908034) is methyl (4R)-4-[(2S,8R,15R,16R)-2,16-dimethyl-6,18-dioxo-5,17-diazatetracyclo[9.8.0.02,8.012,16]nonadecan-15-yl]pentanoate.
What is the SMILES notation for methyl (4R)-4-[(2S,8R,15R,16R)-2,16-dimethyl-6,18-dioxo-5,17-diazatetracyclo[9.8.0.02,8.012,16]nonadecan-15-yl]pentanoate?
The canonical SMILES for methyl (4R)-4-[(2S,8R,15R,16R)-2,16-dimethyl-6,18-dioxo-5,17-diazatetracyclo[9.8.0.02,8.012,16]nonadecan-15-yl]pentanoate is COC(=O)CC[C@@H](C)[C@H]1CCC2C3CC[C@@H]4CC(=O)NCC[C@]4(C)C3CC(=O)N[C@@]21C.
What is the InChIKey of methyl (4R)-4-[(2S,8R,15R,16R)-2,16-dimethyl-6,18-dioxo-5,17-diazatetracyclo[9.8.0.02,8.012,16]nonadecan-15-yl]pentanoate?
The InChIKey is OUXODJOQSKICDA-MHPOMNQRSA-N. The full InChI is InChI=1S/C25H40N2O4/c1-15(5-10-23(30)31-4)18-8-9-19-17-7-6-16-13-21(28)26-12-11-24(16,2)20(17)14-22(29)27-25(18,19)3/h15-20H,5-14H2,1-4H3,(H,26,28)(H,27,29)/t15-,16-,17?,18-,19?,20?,24+,25-/m1/s1.
What are the key properties of methyl (4R)-4-[(2S,8R,15R,16R)-2,16-dimethyl-6,18-dioxo-5,17-diazatetracyclo[9.8.0.02,8.012,16]nonadecan-15-yl]pentanoate?
methyl (4R)-4-[(2S,8R,15R,16R)-2,16-dimethyl-6,18-dioxo-5,17-diazatetracyclo[9.8.0.02,8.012,16]nonadecan-15-yl]pentanoate has a molecular weight of 432.61 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[(2S,8R,15R,16R)-2,16-dimethyl-6,18-dioxo-5,17-diazatetracyclo[9.8.0.02,8.012,16]nonadecan-15-yl]pentanoate is sourced from PubChem (CID 170908034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).