[(2R,6R,9R,10R,13S)-6,10-dimethyl-5-[(2R)-6-methylheptan-2-yl]-17,19-dioxo-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-13-yl] propanoate

C32H49N3O4 — CID 134472974

IUPAC[(2R,6R,9R,10R,13S)-6,10-dimethyl-5-[(2R)-6-methylheptan-2-yl]-17,19-dioxo-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-13-yl] propanoate
SMILESCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)C([C@H](C)CCCC(C)C)CC[C@H]4C34C=CC2(C1)n1c(=O)[nH]c(=O)n14
InChIInChI=1S/C32H49N3O4/c1-7-26(36)39-22-13-16-30(6)25-14-15-29(5)23(21(4)10-8-9-20(2)3)11-12-24(29)32(25)18-17-31(30,19-22)34-27(37)33-28(38)35(32)34/h17-18,20-25H,7-16,19H2,1-6H3,(H,33,37,38)/t21-,22+,23?,24-,25-,29-,30-,31?,32?/m1/s1
InChIKeyCDWSJTPPINSDPL-NTOCLOSKSA-N
MW539.76 g/mol
LogP5.73
Rot. Bonds7

About [(2R,6R,9R,10R,13S)-6,10-dimethyl-5-[(2R)-6-methylheptan-2-yl]-17,19-dioxo-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-13-yl] propanoate

[(2R,6R,9R,10R,13S)-6,10-dimethyl-5-[(2R)-6-methylheptan-2-yl]-17,19-dioxo-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-13-yl] propanoate (PubChem CID 134472974) has the molecular formula C32H49N3O4 and a molecular weight of 539.76 g/mol. Its IUPAC name is [(2R,6R,9R,10R,13S)-6,10-dimethyl-5-[(2R)-6-methylheptan-2-yl]-17,19-dioxo-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-13-yl] propanoate.

Molecular Properties

Compound Name[(2R,6R,9R,10R,13S)-6,10-dimethyl-5-[(2R)-6-methylheptan-2-yl]-17,19-dioxo-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-13-yl] propanoate
PubChem CID134472974
Molecular FormulaC32H49N3O4
Molecular Weight539.76 g/mol
Exact Mass539.37
IUPAC Name[(2R,6R,9R,10R,13S)-6,10-dimethyl-5-[(2R)-6-methylheptan-2-yl]-17,19-dioxo-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-13-yl] propanoate
SMILESCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)C([C@H](C)CCCC(C)C)CC[C@H]4C34C=CC2(C1)n1c(=O)[nH]c(=O)n14
InChIInChI=1S/C32H49N3O4/c1-7-26(36)39-22-13-16-30(6)25-14-15-29(5)23(21(4)10-8-9-20(2)3)11-12-24(29)32(25)18-17-31(30,19-22)34-27(37)33-28(38)35(32)34/h17-18,20-25H,7-16,19H2,1-6H3,(H,33,37,38)/t21-,22+,23?,24-,25-,29-,30-,31?,32?/m1/s1
InChIKeyCDWSJTPPINSDPL-NTOCLOSKSA-N
XLogP5.73
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.76
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2R,6R,9R,10R,13S)-6,10-dimethyl-5-[(2R)-6-methylheptan-2-yl]-17,19-dioxo-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-13-yl] propanoate with MolForge

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Related Compounds

(7R)-7-[(2R,5R,6R,9R,10R)-13-(methoxymethoxy)-6,10-dimethyl-17,24-dioxo-16,25-diazaheptacyclo[13.10.2.01,9.02,6.010,15.016,25.018,23]heptacosa-18,20,22,26-tetraen-5-yl]octanoic acid
CID 67609870
[(1R,2R,5R,6R,9R,10R,13S,15R)-6,10-dimethyl-5-[(2R)-6-methylheptan-2-yl]-16-oxo-17,18-dioxapentacyclo[13.2.1.01,9.02,6.010,15]octadecan-13-yl] acetate
CID 58114872
[(3S,5R,6R,9S,10R,13R,14R,17R)-6-acetyloxy-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 15024158
[(1R,3S,4R,6S,8S,11R,12R,15R,16R,19R)-11,15-dimethyl-16-[(2R)-6-methylheptan-2-yl]-2,5-dioxahexacyclo[10.7.0.01,3.04,6.06,11.015,19]nonadecan-8-yl] acetate
CID 102469208
[(1R,7R,9R,12R,13S,16R,17S,20S)-1,7-bis(hydroxyiminomethyl)-12,16-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3,5-dioxo-4-phenyl-2,4,6-triazapentacyclo[11.7.0.02,6.07,12.016,20]icosan-9-yl] acetate
CID 125124526
[(9S,10R,13R,14R,17R)-8,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-aminopropanoate
CID 177154522
[(3S,8S,9S,10R,13R,14R,17R)-8,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-amino-4-oxobutanoate
CID 166045562
[(8S,9S,10R,13R,14R)-8,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] carbonochloridate
CID 88887236
[(8R)-8-[(1S,2R,5R,6R,9R,10R,13R,15S)-13-hydroxy-6,10-dimethyl-17,19-dioxo-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docosa-11,21-dien-5-yl]-2-methylnonan-2-yl] acetate
CID 10032117
[(3S,5R,6S,8R,9R,10R,13S,14R,17S)-5,6-dibromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] heptanoate
CID 129448000
[5,6-dibromo-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] tetradecanoate
CID 3446891
[(1S,2R,5S,7R,9S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] butanoate
CID 45487927

Frequently Asked Questions

What is the IUPAC name of [(2R,6R,9R,10R,13S)-6,10-dimethyl-5-[(2R)-6-methylheptan-2-yl]-17,19-dioxo-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-13-yl] propanoate?
The IUPAC name of [(2R,6R,9R,10R,13S)-6,10-dimethyl-5-[(2R)-6-methylheptan-2-yl]-17,19-dioxo-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-13-yl] propanoate (CID 134472974) is [(2R,6R,9R,10R,13S)-6,10-dimethyl-5-[(2R)-6-methylheptan-2-yl]-17,19-dioxo-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-13-yl] propanoate.
What is the SMILES notation for [(2R,6R,9R,10R,13S)-6,10-dimethyl-5-[(2R)-6-methylheptan-2-yl]-17,19-dioxo-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-13-yl] propanoate?
The canonical SMILES for [(2R,6R,9R,10R,13S)-6,10-dimethyl-5-[(2R)-6-methylheptan-2-yl]-17,19-dioxo-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-13-yl] propanoate is CCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)C([C@H](C)CCCC(C)C)CC[C@H]4C34C=CC2(C1)n1c(=O)[nH]c(=O)n14.
What is the InChIKey of [(2R,6R,9R,10R,13S)-6,10-dimethyl-5-[(2R)-6-methylheptan-2-yl]-17,19-dioxo-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-13-yl] propanoate?
The InChIKey is CDWSJTPPINSDPL-NTOCLOSKSA-N. The full InChI is InChI=1S/C32H49N3O4/c1-7-26(36)39-22-13-16-30(6)25-14-15-29(5)23(21(4)10-8-9-20(2)3)11-12-24(29)32(25)18-17-31(30,19-22)34-27(37)33-28(38)35(32)34/h17-18,20-25H,7-16,19H2,1-6H3,(H,33,37,38)/t21-,22+,23?,24-,25-,29-,30-,31?,32?/m1/s1.
What are the key properties of [(2R,6R,9R,10R,13S)-6,10-dimethyl-5-[(2R)-6-methylheptan-2-yl]-17,19-dioxo-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-13-yl] propanoate?
[(2R,6R,9R,10R,13S)-6,10-dimethyl-5-[(2R)-6-methylheptan-2-yl]-17,19-dioxo-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-13-yl] propanoate has a molecular weight of 539.76 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,6R,9R,10R,13S)-6,10-dimethyl-5-[(2R)-6-methylheptan-2-yl]-17,19-dioxo-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-13-yl] propanoate is sourced from PubChem (CID 134472974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).