2-[(3S,14S,17S,18R,20S)-3-(tert-butylcarbamoylamino)-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetamide

C28H47N5O5 — CID 25190643

IUPAC2-[(3S,14S,17S,18R,20S)-3-(tert-butylcarbamoylamino)-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetamide
SMILESCC(C)(C)NC(=O)N[C@H]1CCCCCCCCCC[C@@H](C(=O)C(N)=O)NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C
InChIInChI=1S/C28H47N5O5/c1-27(2,3)32-26(38)31-19-15-13-11-9-7-6-8-10-12-14-18(22(34)23(29)35)30-24(36)21-20-17(28(20,4)5)16-33(21)25(19)37/h17-21H,6-16H2,1-5H3,(H2,29,35)(H,30,36)(H2,31,32,38)/t17-,18-,19-,20-,21-/m0/s1
InChIKeyNHEVGEJNGWFCBL-SXYSDOLCSA-N
MW533.71 g/mol
LogP2.39
Rot. Bonds3

About 2-[(3S,14S,17S,18R,20S)-3-(tert-butylcarbamoylamino)-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetamide

2-[(3S,14S,17S,18R,20S)-3-(tert-butylcarbamoylamino)-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetamide (PubChem CID 25190643) has the molecular formula C28H47N5O5 and a molecular weight of 533.71 g/mol. Its IUPAC name is 2-[(3S,14S,17S,18R,20S)-3-(tert-butylcarbamoylamino)-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetamide.

Molecular Properties

Compound Name2-[(3S,14S,17S,18R,20S)-3-(tert-butylcarbamoylamino)-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetamide
PubChem CID25190643
Molecular FormulaC28H47N5O5
Molecular Weight533.71 g/mol
Exact Mass533.36
IUPAC Name2-[(3S,14S,17S,18R,20S)-3-(tert-butylcarbamoylamino)-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetamide
SMILESCC(C)(C)NC(=O)N[C@H]1CCCCCCCCCC[C@@H](C(=O)C(N)=O)NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C
InChIInChI=1S/C28H47N5O5/c1-27(2,3)32-26(38)31-19-15-13-11-9-7-6-8-10-12-14-18(22(34)23(29)35)30-24(36)21-20-17(28(20,4)5)16-33(21)25(19)37/h17-21H,6-16H2,1-5H3,(H2,29,35)(H,30,36)(H2,31,32,38)/t17-,18-,19-,20-,21-/m0/s1
InChIKeyNHEVGEJNGWFCBL-SXYSDOLCSA-N
XLogP2.39
TPSA150.70 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.71
LogP ≤ 52.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,14S,17S,18R,20S)-3-(tert-butylcarbamoylamino)-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetamide?
The IUPAC name of 2-[(3S,14S,17S,18R,20S)-3-(tert-butylcarbamoylamino)-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetamide (CID 25190643) is 2-[(3S,14S,17S,18R,20S)-3-(tert-butylcarbamoylamino)-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetamide.
What is the SMILES notation for 2-[(3S,14S,17S,18R,20S)-3-(tert-butylcarbamoylamino)-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetamide?
The canonical SMILES for 2-[(3S,14S,17S,18R,20S)-3-(tert-butylcarbamoylamino)-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetamide is CC(C)(C)NC(=O)N[C@H]1CCCCCCCCCC[C@@H](C(=O)C(N)=O)NC(=O)[C@@H]2[C@@H]3[C@H](CN2C1=O)C3(C)C.
What is the InChIKey of 2-[(3S,14S,17S,18R,20S)-3-(tert-butylcarbamoylamino)-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetamide?
The InChIKey is NHEVGEJNGWFCBL-SXYSDOLCSA-N. The full InChI is InChI=1S/C28H47N5O5/c1-27(2,3)32-26(38)31-19-15-13-11-9-7-6-8-10-12-14-18(22(34)23(29)35)30-24(36)21-20-17(28(20,4)5)16-33(21)25(19)37/h17-21H,6-16H2,1-5H3,(H2,29,35)(H,30,36)(H2,31,32,38)/t17-,18-,19-,20-,21-/m0/s1.
What are the key properties of 2-[(3S,14S,17S,18R,20S)-3-(tert-butylcarbamoylamino)-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetamide?
2-[(3S,14S,17S,18R,20S)-3-(tert-butylcarbamoylamino)-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetamide has a molecular weight of 533.71 g/mol, XLogP of 2.39, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,14S,17S,18R,20S)-3-(tert-butylcarbamoylamino)-19,19-dimethyl-2,16-dioxo-1,15-diazatricyclo[15.4.0.018,20]henicosan-14-yl]-2-oxoacetamide is sourced from PubChem (CID 25190643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).