methyl N-[(E)-4-[4-[(5-carbamoyloxy-2-adamantyl)carbamoyl]-5-(propan-2-ylamino)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate

C25H38N6O5 — CID 59495957

IUPACmethyl N-[(E)-4-[4-[(5-carbamoyloxy-2-adamantyl)carbamoyl]-5-(propan-2-ylamino)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate
SMILESCOC(=O)NC(C)(C)/C=C/n1ncc(C(=O)NC2C3CC4CC2CC(OC(N)=O)(C4)C3)c1NC(C)C
InChIInChI=1S/C25H38N6O5/c1-14(2)28-20-18(13-27-31(20)7-6-24(3,4)30-23(34)35-5)21(32)29-19-16-8-15-9-17(19)12-25(10-15,11-16)36-22(26)33/h6-7,13-17,19,28H,8-12H2,1-5H3,(H2,26,33)(H,29,32)(H,30,34)/b7-6+
InChIKeyLXBHTQSBCBWVLM-VOTSOKGWSA-N
MW502.62 g/mol
LogP3.08
Rot. Bonds8

About methyl N-[(E)-4-[4-[(5-carbamoyloxy-2-adamantyl)carbamoyl]-5-(propan-2-ylamino)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate

methyl N-[(E)-4-[4-[(5-carbamoyloxy-2-adamantyl)carbamoyl]-5-(propan-2-ylamino)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate (PubChem CID 59495957) has the molecular formula C25H38N6O5 and a molecular weight of 502.62 g/mol. Its IUPAC name is methyl N-[(E)-4-[4-[(5-carbamoyloxy-2-adamantyl)carbamoyl]-5-(propan-2-ylamino)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(E)-4-[4-[(5-carbamoyloxy-2-adamantyl)carbamoyl]-5-(propan-2-ylamino)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate
PubChem CID59495957
Molecular FormulaC25H38N6O5
Molecular Weight502.62 g/mol
Exact Mass502.29
IUPAC Namemethyl N-[(E)-4-[4-[(5-carbamoyloxy-2-adamantyl)carbamoyl]-5-(propan-2-ylamino)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate
SMILESCOC(=O)NC(C)(C)/C=C/n1ncc(C(=O)NC2C3CC4CC2CC(OC(N)=O)(C4)C3)c1NC(C)C
InChIInChI=1S/C25H38N6O5/c1-14(2)28-20-18(13-27-31(20)7-6-24(3,4)30-23(34)35-5)21(32)29-19-16-8-15-9-17(19)12-25(10-15,11-16)36-22(26)33/h6-7,13-17,19,28H,8-12H2,1-5H3,(H2,26,33)(H,29,32)(H,30,34)/b7-6+
InChIKeyLXBHTQSBCBWVLM-VOTSOKGWSA-N
XLogP3.08
TPSA149.60 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl N-[(E)-4-[4-[(5-carbamoyloxy-2-adamantyl)carbamoyl]-5-(propan-2-ylamino)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-[(E)-4-[4-[(5-carbamoyloxy-2-adamantyl)carbamoyl]-5-(propan-2-ylamino)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate?
The IUPAC name of methyl N-[(E)-4-[4-[(5-carbamoyloxy-2-adamantyl)carbamoyl]-5-(propan-2-ylamino)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate (CID 59495957) is methyl N-[(E)-4-[4-[(5-carbamoyloxy-2-adamantyl)carbamoyl]-5-(propan-2-ylamino)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate.
What is the SMILES notation for methyl N-[(E)-4-[4-[(5-carbamoyloxy-2-adamantyl)carbamoyl]-5-(propan-2-ylamino)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate?
The canonical SMILES for methyl N-[(E)-4-[4-[(5-carbamoyloxy-2-adamantyl)carbamoyl]-5-(propan-2-ylamino)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate is COC(=O)NC(C)(C)/C=C/n1ncc(C(=O)NC2C3CC4CC2CC(OC(N)=O)(C4)C3)c1NC(C)C.
What is the InChIKey of methyl N-[(E)-4-[4-[(5-carbamoyloxy-2-adamantyl)carbamoyl]-5-(propan-2-ylamino)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate?
The InChIKey is LXBHTQSBCBWVLM-VOTSOKGWSA-N. The full InChI is InChI=1S/C25H38N6O5/c1-14(2)28-20-18(13-27-31(20)7-6-24(3,4)30-23(34)35-5)21(32)29-19-16-8-15-9-17(19)12-25(10-15,11-16)36-22(26)33/h6-7,13-17,19,28H,8-12H2,1-5H3,(H2,26,33)(H,29,32)(H,30,34)/b7-6+.
What are the key properties of methyl N-[(E)-4-[4-[(5-carbamoyloxy-2-adamantyl)carbamoyl]-5-(propan-2-ylamino)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate?
methyl N-[(E)-4-[4-[(5-carbamoyloxy-2-adamantyl)carbamoyl]-5-(propan-2-ylamino)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate has a molecular weight of 502.62 g/mol, XLogP of 3.08, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E)-4-[4-[(5-carbamoyloxy-2-adamantyl)carbamoyl]-5-(propan-2-ylamino)pyrazol-1-yl]-2-methylbut-3-en-2-yl]carbamate is sourced from PubChem (CID 59495957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).