[5-carbamoyloxy-6,6-dimethyl-1-[[1-methyl-5-(tritylamino)pyrazol-4-yl]amino]-1-oxoheptan-2-yl] carbamate

C34H40N6O5 — CID 90741513

IUPAC[5-carbamoyloxy-6,6-dimethyl-1-[[1-methyl-5-(tritylamino)pyrazol-4-yl]amino]-1-oxoheptan-2-yl] carbamate
SMILESCn1ncc(NC(=O)C(CCC(OC(N)=O)C(C)(C)C)OC(N)=O)c1NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H40N6O5/c1-33(2,3)28(45-32(36)43)21-20-27(44-31(35)42)30(41)38-26-22-37-40(4)29(26)39-34(23-14-8-5-9-15-23,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-19,22,27-28,39H,20-21H2,1-4H3,(H2,35,42)(H2,36,43)(H,38,41)
InChIKeyXSNSXBLJPWZDKK-UHFFFAOYSA-N
MW612.73 g/mol
LogP5.52
Rot. Bonds12

About [5-carbamoyloxy-6,6-dimethyl-1-[[1-methyl-5-(tritylamino)pyrazol-4-yl]amino]-1-oxoheptan-2-yl] carbamate

[5-carbamoyloxy-6,6-dimethyl-1-[[1-methyl-5-(tritylamino)pyrazol-4-yl]amino]-1-oxoheptan-2-yl] carbamate (PubChem CID 90741513) has the molecular formula C34H40N6O5 and a molecular weight of 612.73 g/mol. Its IUPAC name is [5-carbamoyloxy-6,6-dimethyl-1-[[1-methyl-5-(tritylamino)pyrazol-4-yl]amino]-1-oxoheptan-2-yl] carbamate.

Molecular Properties

Compound Name[5-carbamoyloxy-6,6-dimethyl-1-[[1-methyl-5-(tritylamino)pyrazol-4-yl]amino]-1-oxoheptan-2-yl] carbamate
PubChem CID90741513
Molecular FormulaC34H40N6O5
Molecular Weight612.73 g/mol
Exact Mass612.31
IUPAC Name[5-carbamoyloxy-6,6-dimethyl-1-[[1-methyl-5-(tritylamino)pyrazol-4-yl]amino]-1-oxoheptan-2-yl] carbamate
SMILESCn1ncc(NC(=O)C(CCC(OC(N)=O)C(C)(C)C)OC(N)=O)c1NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H40N6O5/c1-33(2,3)28(45-32(36)43)21-20-27(44-31(35)42)30(41)38-26-22-37-40(4)29(26)39-34(23-14-8-5-9-15-23,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-19,22,27-28,39H,20-21H2,1-4H3,(H2,35,42)(H2,36,43)(H,38,41)
InChIKeyXSNSXBLJPWZDKK-UHFFFAOYSA-N
XLogP5.52
TPSA163.59 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.73
LogP ≤ 55.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-carbamoyloxy-6,6-dimethyl-1-[[1-methyl-5-(tritylamino)pyrazol-4-yl]amino]-1-oxoheptan-2-yl] carbamate?
The IUPAC name of [5-carbamoyloxy-6,6-dimethyl-1-[[1-methyl-5-(tritylamino)pyrazol-4-yl]amino]-1-oxoheptan-2-yl] carbamate (CID 90741513) is [5-carbamoyloxy-6,6-dimethyl-1-[[1-methyl-5-(tritylamino)pyrazol-4-yl]amino]-1-oxoheptan-2-yl] carbamate.
What is the SMILES notation for [5-carbamoyloxy-6,6-dimethyl-1-[[1-methyl-5-(tritylamino)pyrazol-4-yl]amino]-1-oxoheptan-2-yl] carbamate?
The canonical SMILES for [5-carbamoyloxy-6,6-dimethyl-1-[[1-methyl-5-(tritylamino)pyrazol-4-yl]amino]-1-oxoheptan-2-yl] carbamate is Cn1ncc(NC(=O)C(CCC(OC(N)=O)C(C)(C)C)OC(N)=O)c1NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [5-carbamoyloxy-6,6-dimethyl-1-[[1-methyl-5-(tritylamino)pyrazol-4-yl]amino]-1-oxoheptan-2-yl] carbamate?
The InChIKey is XSNSXBLJPWZDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N6O5/c1-33(2,3)28(45-32(36)43)21-20-27(44-31(35)42)30(41)38-26-22-37-40(4)29(26)39-34(23-14-8-5-9-15-23,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-19,22,27-28,39H,20-21H2,1-4H3,(H2,35,42)(H2,36,43)(H,38,41).
What are the key properties of [5-carbamoyloxy-6,6-dimethyl-1-[[1-methyl-5-(tritylamino)pyrazol-4-yl]amino]-1-oxoheptan-2-yl] carbamate?
[5-carbamoyloxy-6,6-dimethyl-1-[[1-methyl-5-(tritylamino)pyrazol-4-yl]amino]-1-oxoheptan-2-yl] carbamate has a molecular weight of 612.73 g/mol, XLogP of 5.52, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-carbamoyloxy-6,6-dimethyl-1-[[1-methyl-5-(tritylamino)pyrazol-4-yl]amino]-1-oxoheptan-2-yl] carbamate is sourced from PubChem (CID 90741513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).