2-[(3S,13S,16S,17R,19S)-3-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide

C34H53N5O6 — CID 25190651

IUPAC2-[(3S,13S,16S,17R,19S)-3-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide
SMILESCC1(C)[C@@H]2[C@H]3C(=O)N[C@H](C(=O)C(N)=O)CCCCCCCCC[C@H](NC(=O)N[C@H](C(=O)C4CC4)C4CCCCC4)C(=O)N3C[C@@H]21
InChIInChI=1S/C34H53N5O6/c1-34(2)22-19-39-27(25(22)34)31(43)36-23(29(41)30(35)42)15-11-6-4-3-5-7-12-16-24(32(39)44)37-33(45)38-26(28(40)21-17-18-21)20-13-9-8-10-14-20/h20-27H,3-19H2,1-2H3,(H2,35,42)(H,36,43)(H2,37,38,45)/t22-,23-,24-,25-,26-,27-/m0/s1
InChIKeyWRVODXMWQBCAPK-QCOJBMJGSA-N
MW627.83 g/mol
LogP3.13
Rot. Bonds7

About 2-[(3S,13S,16S,17R,19S)-3-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide

2-[(3S,13S,16S,17R,19S)-3-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide (PubChem CID 25190651) 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-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide.

Molecular Properties

Compound Name2-[(3S,13S,16S,17R,19S)-3-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide
PubChem CID25190651
Molecular FormulaC34H53N5O6
Molecular Weight627.83 g/mol
Exact Mass627.40
IUPAC Name2-[(3S,13S,16S,17R,19S)-3-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide
SMILESCC1(C)[C@@H]2[C@H]3C(=O)N[C@H](C(=O)C(N)=O)CCCCCCCCC[C@H](NC(=O)N[C@H](C(=O)C4CC4)C4CCCCC4)C(=O)N3C[C@@H]21
InChIInChI=1S/C34H53N5O6/c1-34(2)22-19-39-27(25(22)34)31(43)36-23(29(41)30(35)42)15-11-6-4-3-5-7-12-16-24(32(39)44)37-33(45)38-26(28(40)21-17-18-21)20-13-9-8-10-14-20/h20-27H,3-19H2,1-2H3,(H2,35,42)(H,36,43)(H2,37,38,45)/t22-,23-,24-,25-,26-,27-/m0/s1
InChIKeyWRVODXMWQBCAPK-QCOJBMJGSA-N
XLogP3.13
TPSA167.77 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.83
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(3S,13S,16S,17R,19S)-3-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,13S,16S,17R,19S)-3-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide?
The IUPAC name of 2-[(3S,13S,16S,17R,19S)-3-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide (CID 25190651) is 2-[(3S,13S,16S,17R,19S)-3-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide.
What is the SMILES notation for 2-[(3S,13S,16S,17R,19S)-3-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide?
The canonical SMILES for 2-[(3S,13S,16S,17R,19S)-3-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide is CC1(C)[C@@H]2[C@H]3C(=O)N[C@H](C(=O)C(N)=O)CCCCCCCCC[C@H](NC(=O)N[C@H](C(=O)C4CC4)C4CCCCC4)C(=O)N3C[C@@H]21.
What is the InChIKey of 2-[(3S,13S,16S,17R,19S)-3-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide?
The InChIKey is WRVODXMWQBCAPK-QCOJBMJGSA-N. The full InChI is InChI=1S/C34H53N5O6/c1-34(2)22-19-39-27(25(22)34)31(43)36-23(29(41)30(35)42)15-11-6-4-3-5-7-12-16-24(32(39)44)37-33(45)38-26(28(40)21-17-18-21)20-13-9-8-10-14-20/h20-27H,3-19H2,1-2H3,(H2,35,42)(H,36,43)(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-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide?
2-[(3S,13S,16S,17R,19S)-3-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide has a molecular weight of 627.83 g/mol, XLogP of 3.13, 7 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-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamoylamino]-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.017,19]icosan-13-yl]-2-oxoacetamide is sourced from PubChem (CID 25190651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).