2-[(3S,14S,17S)-3-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-2,16-dioxo-1,15-diazabicyclo[15.3.0]icosan-14-yl]-2-oxo-N-prop-2-enylacetamide

C34H55N5O7S — CID 70266553

IUPAC2-[(3S,14S,17S)-3-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-2,16-dioxo-1,15-diazabicyclo[15.3.0]icosan-14-yl]-2-oxo-N-prop-2-enylacetamide
SMILESC=CCNC(=O)C(=O)[C@@H]1CCCCCCCCCC[C@H](NC(=O)NC2([C@H]3CCCS3(=O)=O)CCCCC2)C(=O)N2CCC[C@H]2C(=O)N1
InChIInChI=1S/C34H55N5O7S/c1-2-22-35-31(42)29(40)25-16-10-7-5-3-4-6-8-11-17-26(32(43)39-23-14-18-27(39)30(41)36-25)37-33(44)38-34(20-12-9-13-21-34)28-19-15-24-47(28,45)46/h2,25-28H,1,3-24H2,(H,35,42)(H,36,41)(H2,37,38,44)/t25-,26-,27-,28+/m0/s1
InChIKeyHJTGAOBDHQAOFA-LAJGZZDBSA-N
MW677.91 g/mol
LogP3.20
Rot. Bonds7

About 2-[(3S,14S,17S)-3-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-2,16-dioxo-1,15-diazabicyclo[15.3.0]icosan-14-yl]-2-oxo-N-prop-2-enylacetamide

2-[(3S,14S,17S)-3-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-2,16-dioxo-1,15-diazabicyclo[15.3.0]icosan-14-yl]-2-oxo-N-prop-2-enylacetamide (PubChem CID 70266553) has the molecular formula C34H55N5O7S and a molecular weight of 677.91 g/mol. Its IUPAC name is 2-[(3S,14S,17S)-3-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-2,16-dioxo-1,15-diazabicyclo[15.3.0]icosan-14-yl]-2-oxo-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[(3S,14S,17S)-3-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-2,16-dioxo-1,15-diazabicyclo[15.3.0]icosan-14-yl]-2-oxo-N-prop-2-enylacetamide
PubChem CID70266553
Molecular FormulaC34H55N5O7S
Molecular Weight677.91 g/mol
Exact Mass677.38
IUPAC Name2-[(3S,14S,17S)-3-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-2,16-dioxo-1,15-diazabicyclo[15.3.0]icosan-14-yl]-2-oxo-N-prop-2-enylacetamide
SMILESC=CCNC(=O)C(=O)[C@@H]1CCCCCCCCCC[C@H](NC(=O)NC2([C@H]3CCCS3(=O)=O)CCCCC2)C(=O)N2CCC[C@H]2C(=O)N1
InChIInChI=1S/C34H55N5O7S/c1-2-22-35-31(42)29(40)25-16-10-7-5-3-4-6-8-11-17-26(32(43)39-23-14-18-27(39)30(41)36-25)37-33(44)38-34(20-12-9-13-21-34)28-19-15-24-47(28,45)46/h2,25-28H,1,3-24H2,(H,35,42)(H,36,41)(H2,37,38,44)/t25-,26-,27-,28+/m0/s1
InChIKeyHJTGAOBDHQAOFA-LAJGZZDBSA-N
XLogP3.20
TPSA170.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500677.91
LogP ≤ 53.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,14S,17S)-3-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-2,16-dioxo-1,15-diazabicyclo[15.3.0]icosan-14-yl]-2-oxo-N-prop-2-enylacetamide?
The IUPAC name of 2-[(3S,14S,17S)-3-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-2,16-dioxo-1,15-diazabicyclo[15.3.0]icosan-14-yl]-2-oxo-N-prop-2-enylacetamide (CID 70266553) is 2-[(3S,14S,17S)-3-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-2,16-dioxo-1,15-diazabicyclo[15.3.0]icosan-14-yl]-2-oxo-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[(3S,14S,17S)-3-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-2,16-dioxo-1,15-diazabicyclo[15.3.0]icosan-14-yl]-2-oxo-N-prop-2-enylacetamide?
The canonical SMILES for 2-[(3S,14S,17S)-3-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-2,16-dioxo-1,15-diazabicyclo[15.3.0]icosan-14-yl]-2-oxo-N-prop-2-enylacetamide is C=CCNC(=O)C(=O)[C@@H]1CCCCCCCCCC[C@H](NC(=O)NC2([C@H]3CCCS3(=O)=O)CCCCC2)C(=O)N2CCC[C@H]2C(=O)N1.
What is the InChIKey of 2-[(3S,14S,17S)-3-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-2,16-dioxo-1,15-diazabicyclo[15.3.0]icosan-14-yl]-2-oxo-N-prop-2-enylacetamide?
The InChIKey is HJTGAOBDHQAOFA-LAJGZZDBSA-N. The full InChI is InChI=1S/C34H55N5O7S/c1-2-22-35-31(42)29(40)25-16-10-7-5-3-4-6-8-11-17-26(32(43)39-23-14-18-27(39)30(41)36-25)37-33(44)38-34(20-12-9-13-21-34)28-19-15-24-47(28,45)46/h2,25-28H,1,3-24H2,(H,35,42)(H,36,41)(H2,37,38,44)/t25-,26-,27-,28+/m0/s1.
What are the key properties of 2-[(3S,14S,17S)-3-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-2,16-dioxo-1,15-diazabicyclo[15.3.0]icosan-14-yl]-2-oxo-N-prop-2-enylacetamide?
2-[(3S,14S,17S)-3-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-2,16-dioxo-1,15-diazabicyclo[15.3.0]icosan-14-yl]-2-oxo-N-prop-2-enylacetamide has a molecular weight of 677.91 g/mol, XLogP of 3.20, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,14S,17S)-3-[[1-[(2R)-1,1-dioxothiolan-2-yl]cyclohexyl]carbamoylamino]-2,16-dioxo-1,15-diazabicyclo[15.3.0]icosan-14-yl]-2-oxo-N-prop-2-enylacetamide is sourced from PubChem (CID 70266553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).