2-[(3S,13S,16S,17R,19S)-3-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-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

C34H53N5O6 — CID 25190658

IUPAC2-[(3S,13S,16S,17R,19S)-3-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-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](C(=O)C2CC2)C(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C
InChIInChI=1S/C34H53N5O6/c1-6-18-35-31(43)29(41)23-14-12-10-8-7-9-11-13-15-24(37-33(45)38-26(20(2)3)28(40)21-16-17-21)32(44)39-19-22-25(34(22,4)5)27(39)30(42)36-23/h6,20-27H,1,7-19H2,2-5H3,(H,35,43)(H,36,42)(H2,37,38,45)/t22-,23-,24-,25-,26-,27-/m0/s1
InChIKeyJMAXFNCGGBCPCA-QCOJBMJGSA-N
MW627.83 g/mol
LogP3.02
Rot. Bonds9

About 2-[(3S,13S,16S,17R,19S)-3-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-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)-1-cyclopropyl-3-methyl-1-oxobutan-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 25190658) has the molecular formula C34H53N5O6 and a molecular weight of 627.83 g/mol. Its IUPAC name is 2-[(3S,13S,16S,17R,19S)-3-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-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)-1-cyclopropyl-3-methyl-1-oxobutan-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 CID25190658
Molecular FormulaC34H53N5O6
Molecular Weight627.83 g/mol
Exact Mass627.40
IUPAC Name2-[(3S,13S,16S,17R,19S)-3-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-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](C(=O)C2CC2)C(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C
InChIInChI=1S/C34H53N5O6/c1-6-18-35-31(43)29(41)23-14-12-10-8-7-9-11-13-15-24(37-33(45)38-26(20(2)3)28(40)21-16-17-21)32(44)39-19-22-25(34(22,4)5)27(39)30(42)36-23/h6,20-27H,1,7-19H2,2-5H3,(H,35,43)(H,36,42)(H2,37,38,45)/t22-,23-,24-,25-,26-,27-/m0/s1
InChIKeyJMAXFNCGGBCPCA-QCOJBMJGSA-N
XLogP3.02
TPSA153.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.83
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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,13S,16S,17R,19S)-3-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-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)-1-cyclopropyl-3-methyl-1-oxobutan-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 25190658) is 2-[(3S,13S,16S,17R,19S)-3-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-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)-1-cyclopropyl-3-methyl-1-oxobutan-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)-1-cyclopropyl-3-methyl-1-oxobutan-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](C(=O)C2CC2)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)-1-cyclopropyl-3-methyl-1-oxobutan-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 JMAXFNCGGBCPCA-QCOJBMJGSA-N. The full InChI is InChI=1S/C34H53N5O6/c1-6-18-35-31(43)29(41)23-14-12-10-8-7-9-11-13-15-24(37-33(45)38-26(20(2)3)28(40)21-16-17-21)32(44)39-19-22-25(34(22,4)5)27(39)30(42)36-23/h6,20-27H,1,7-19H2,2-5H3,(H,35,43)(H,36,42)(H2,37,38,45)/t22-,23-,24-,25-,26-,27-/m0/s1.
What are the key properties of 2-[(3S,13S,16S,17R,19S)-3-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-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)-1-cyclopropyl-3-methyl-1-oxobutan-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 627.83 g/mol, XLogP of 3.02, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,13S,16S,17R,19S)-3-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-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 25190658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).