propan-2-yl N-[(2S)-1,1-dicyclohexyl-3-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)pyridazin-3-yl]amino]-3-oxopropan-2-yl]carbamate

C28H42N6O3 — CID 175433290

IUPACpropan-2-yl N-[(2S)-1,1-dicyclohexyl-3-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)pyridazin-3-yl]amino]-3-oxopropan-2-yl]carbamate
SMILESCc1n[nH]c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)OC(C)C)C(C2CCCCC2)C2CCCCC2)nn1
InChIInChI=1S/C28H42N6O3/c1-17(2)37-28(36)30-26(25(20-11-7-5-8-12-20)21-13-9-6-10-14-21)27(35)29-23-16-15-22(33-34-23)24-18(3)31-32-19(24)4/h15-17,20-21,25-26H,5-14H2,1-4H3,(H,30,36)(H,31,32)(H,29,34,35)/t26-/m0/s1
InChIKeyRIKWBLQEVHVBDS-SANMLTNESA-N
MW510.68 g/mol
LogP5.70
Rot. Bonds8

About propan-2-yl N-[(2S)-1,1-dicyclohexyl-3-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)pyridazin-3-yl]amino]-3-oxopropan-2-yl]carbamate

propan-2-yl N-[(2S)-1,1-dicyclohexyl-3-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)pyridazin-3-yl]amino]-3-oxopropan-2-yl]carbamate (PubChem CID 175433290) has the molecular formula C28H42N6O3 and a molecular weight of 510.68 g/mol. Its IUPAC name is propan-2-yl N-[(2S)-1,1-dicyclohexyl-3-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)pyridazin-3-yl]amino]-3-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[(2S)-1,1-dicyclohexyl-3-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)pyridazin-3-yl]amino]-3-oxopropan-2-yl]carbamate
PubChem CID175433290
Molecular FormulaC28H42N6O3
Molecular Weight510.68 g/mol
Exact Mass510.33
IUPAC Namepropan-2-yl N-[(2S)-1,1-dicyclohexyl-3-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)pyridazin-3-yl]amino]-3-oxopropan-2-yl]carbamate
SMILESCc1n[nH]c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)OC(C)C)C(C2CCCCC2)C2CCCCC2)nn1
InChIInChI=1S/C28H42N6O3/c1-17(2)37-28(36)30-26(25(20-11-7-5-8-12-20)21-13-9-6-10-14-21)27(35)29-23-16-15-22(33-34-23)24-18(3)31-32-19(24)4/h15-17,20-21,25-26H,5-14H2,1-4H3,(H,30,36)(H,31,32)(H,29,34,35)/t26-/m0/s1
InChIKeyRIKWBLQEVHVBDS-SANMLTNESA-N
XLogP5.70
TPSA121.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.68
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze propan-2-yl N-[(2S)-1,1-dicyclohexyl-3-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)pyridazin-3-yl]amino]-3-oxopropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[(2S)-1,1-dicyclohexyl-3-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)pyridazin-3-yl]amino]-3-oxopropan-2-yl]carbamate?
The IUPAC name of propan-2-yl N-[(2S)-1,1-dicyclohexyl-3-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)pyridazin-3-yl]amino]-3-oxopropan-2-yl]carbamate (CID 175433290) is propan-2-yl N-[(2S)-1,1-dicyclohexyl-3-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)pyridazin-3-yl]amino]-3-oxopropan-2-yl]carbamate.
What is the SMILES notation for propan-2-yl N-[(2S)-1,1-dicyclohexyl-3-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)pyridazin-3-yl]amino]-3-oxopropan-2-yl]carbamate?
The canonical SMILES for propan-2-yl N-[(2S)-1,1-dicyclohexyl-3-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)pyridazin-3-yl]amino]-3-oxopropan-2-yl]carbamate is Cc1n[nH]c(C)c1-c1ccc(NC(=O)[C@@H](NC(=O)OC(C)C)C(C2CCCCC2)C2CCCCC2)nn1.
What is the InChIKey of propan-2-yl N-[(2S)-1,1-dicyclohexyl-3-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)pyridazin-3-yl]amino]-3-oxopropan-2-yl]carbamate?
The InChIKey is RIKWBLQEVHVBDS-SANMLTNESA-N. The full InChI is InChI=1S/C28H42N6O3/c1-17(2)37-28(36)30-26(25(20-11-7-5-8-12-20)21-13-9-6-10-14-21)27(35)29-23-16-15-22(33-34-23)24-18(3)31-32-19(24)4/h15-17,20-21,25-26H,5-14H2,1-4H3,(H,30,36)(H,31,32)(H,29,34,35)/t26-/m0/s1.
What are the key properties of propan-2-yl N-[(2S)-1,1-dicyclohexyl-3-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)pyridazin-3-yl]amino]-3-oxopropan-2-yl]carbamate?
propan-2-yl N-[(2S)-1,1-dicyclohexyl-3-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)pyridazin-3-yl]amino]-3-oxopropan-2-yl]carbamate has a molecular weight of 510.68 g/mol, XLogP of 5.70, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[(2S)-1,1-dicyclohexyl-3-[[6-(3,5-dimethyl-1H-pyrazol-4-yl)pyridazin-3-yl]amino]-3-oxopropan-2-yl]carbamate is sourced from PubChem (CID 175433290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).