2-[(3S,13S,16S,17R,19S)-3-[[(2S)-3,3-dimethyl-1-(4-methyl-2,6-dioxopiperazin-1-yl)butan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide

C37H59N7O7 — CID 25190666

IUPAC2-[(3S,13S,16S,17R,19S)-3-[[(2S)-3,3-dimethyl-1-(4-methyl-2,6-dioxopiperazin-1-yl)butan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide
SMILESC=CCNC(=O)C(=O)[C@@H]1CCCCCCCCC[C@H](NC(=O)N[C@H](CN2C(=O)CN(C)CC2=O)C(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C
InChIInChI=1S/C37H59N7O7/c1-8-18-38-33(49)31(47)24-16-14-12-10-9-11-13-15-17-25(34(50)44-19-23-29(37(23,5)6)30(44)32(48)39-24)40-35(51)41-26(36(2,3)4)20-43-27(45)21-42(7)22-28(43)46/h8,23-26,29-30H,1,9-22H2,2-7H3,(H,38,49)(H,39,48)(H2,40,41,51)/t23-,24-,25-,26+,29-,30-/m0/s1
InChIKeySUHXQBMSWWEJOF-XLQNIAEWSA-N
MW713.92 g/mol
LogP1.73
Rot. Bonds8

About 2-[(3S,13S,16S,17R,19S)-3-[[(2S)-3,3-dimethyl-1-(4-methyl-2,6-dioxopiperazin-1-yl)butan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide

2-[(3S,13S,16S,17R,19S)-3-[[(2S)-3,3-dimethyl-1-(4-methyl-2,6-dioxopiperazin-1-yl)butan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide (PubChem CID 25190666) has the molecular formula C37H59N7O7 and a molecular weight of 713.92 g/mol. Its IUPAC name is 2-[(3S,13S,16S,17R,19S)-3-[[(2S)-3,3-dimethyl-1-(4-methyl-2,6-dioxopiperazin-1-yl)butan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[(3S,13S,16S,17R,19S)-3-[[(2S)-3,3-dimethyl-1-(4-methyl-2,6-dioxopiperazin-1-yl)butan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide
PubChem CID25190666
Molecular FormulaC37H59N7O7
Molecular Weight713.92 g/mol
Exact Mass713.45
IUPAC Name2-[(3S,13S,16S,17R,19S)-3-[[(2S)-3,3-dimethyl-1-(4-methyl-2,6-dioxopiperazin-1-yl)butan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide
SMILESC=CCNC(=O)C(=O)[C@@H]1CCCCCCCCC[C@H](NC(=O)N[C@H](CN2C(=O)CN(C)CC2=O)C(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C
InChIInChI=1S/C37H59N7O7/c1-8-18-38-33(49)31(47)24-16-14-12-10-9-11-13-15-17-25(34(50)44-19-23-29(37(23,5)6)30(44)32(48)39-24)40-35(51)41-26(36(2,3)4)20-43-27(45)21-42(7)22-28(43)46/h8,23-26,29-30H,1,9-22H2,2-7H3,(H,38,49)(H,39,48)(H2,40,41,51)/t23-,24-,25-,26+,29-,30-/m0/s1
InChIKeySUHXQBMSWWEJOF-XLQNIAEWSA-N
XLogP1.73
TPSA177.33 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500713.92
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,13S,16S,17R,19S)-3-[[(2S)-3,3-dimethyl-1-(4-methyl-2,6-dioxopiperazin-1-yl)butan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide?
The IUPAC name of 2-[(3S,13S,16S,17R,19S)-3-[[(2S)-3,3-dimethyl-1-(4-methyl-2,6-dioxopiperazin-1-yl)butan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide (CID 25190666) is 2-[(3S,13S,16S,17R,19S)-3-[[(2S)-3,3-dimethyl-1-(4-methyl-2,6-dioxopiperazin-1-yl)butan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[(3S,13S,16S,17R,19S)-3-[[(2S)-3,3-dimethyl-1-(4-methyl-2,6-dioxopiperazin-1-yl)butan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide?
The canonical SMILES for 2-[(3S,13S,16S,17R,19S)-3-[[(2S)-3,3-dimethyl-1-(4-methyl-2,6-dioxopiperazin-1-yl)butan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide is C=CCNC(=O)C(=O)[C@@H]1CCCCCCCCC[C@H](NC(=O)N[C@H](CN2C(=O)CN(C)CC2=O)C(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C.
What is the InChIKey of 2-[(3S,13S,16S,17R,19S)-3-[[(2S)-3,3-dimethyl-1-(4-methyl-2,6-dioxopiperazin-1-yl)butan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide?
The InChIKey is SUHXQBMSWWEJOF-XLQNIAEWSA-N. The full InChI is InChI=1S/C37H59N7O7/c1-8-18-38-33(49)31(47)24-16-14-12-10-9-11-13-15-17-25(34(50)44-19-23-29(37(23,5)6)30(44)32(48)39-24)40-35(51)41-26(36(2,3)4)20-43-27(45)21-42(7)22-28(43)46/h8,23-26,29-30H,1,9-22H2,2-7H3,(H,38,49)(H,39,48)(H2,40,41,51)/t23-,24-,25-,26+,29-,30-/m0/s1.
What are the key properties of 2-[(3S,13S,16S,17R,19S)-3-[[(2S)-3,3-dimethyl-1-(4-methyl-2,6-dioxopiperazin-1-yl)butan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide?
2-[(3S,13S,16S,17R,19S)-3-[[(2S)-3,3-dimethyl-1-(4-methyl-2,6-dioxopiperazin-1-yl)butan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide has a molecular weight of 713.92 g/mol, XLogP of 1.73, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,13S,16S,17R,19S)-3-[[(2S)-3,3-dimethyl-1-(4-methyl-2,6-dioxopiperazin-1-yl)butan-2-yl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxo-N-prop-2-enylacetamide is sourced from PubChem (CID 25190666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).