[(2S)-3,3-dimethyl-1-(5-pyridin-3-yl-3,4-dihydropyrazol-2-yl)butan-2-yl] N-[(3S)-1,2-dioxo-1-(1,3-thiazol-2-ylamino)heptan-3-yl]carbamate

C25H34N6O4S — CID 142212352

IUPAC[(2S)-3,3-dimethyl-1-(5-pyridin-3-yl-3,4-dihydropyrazol-2-yl)butan-2-yl] N-[(3S)-1,2-dioxo-1-(1,3-thiazol-2-ylamino)heptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)O[C@H](CN1CCC(c2cccnc2)=N1)C(C)(C)C)C(=O)C(=O)Nc1nccs1
InChIInChI=1S/C25H34N6O4S/c1-5-6-9-19(21(32)22(33)29-23-27-12-14-36-23)28-24(34)35-20(25(2,3)4)16-31-13-10-18(30-31)17-8-7-11-26-15-17/h7-8,11-12,14-15,19-20H,5-6,9-10,13,16H2,1-4H3,(H,28,34)(H,27,29,33)/t19-,20+/m0/s1
InChIKeyRXPZTRNPKOCSBL-VQTJNVASSA-N
MW514.65 g/mol
LogP3.86
Rot. Bonds11

About [(2S)-3,3-dimethyl-1-(5-pyridin-3-yl-3,4-dihydropyrazol-2-yl)butan-2-yl] N-[(3S)-1,2-dioxo-1-(1,3-thiazol-2-ylamino)heptan-3-yl]carbamate

[(2S)-3,3-dimethyl-1-(5-pyridin-3-yl-3,4-dihydropyrazol-2-yl)butan-2-yl] N-[(3S)-1,2-dioxo-1-(1,3-thiazol-2-ylamino)heptan-3-yl]carbamate (PubChem CID 142212352) has the molecular formula C25H34N6O4S and a molecular weight of 514.65 g/mol. Its IUPAC name is [(2S)-3,3-dimethyl-1-(5-pyridin-3-yl-3,4-dihydropyrazol-2-yl)butan-2-yl] N-[(3S)-1,2-dioxo-1-(1,3-thiazol-2-ylamino)heptan-3-yl]carbamate.

Molecular Properties

Compound Name[(2S)-3,3-dimethyl-1-(5-pyridin-3-yl-3,4-dihydropyrazol-2-yl)butan-2-yl] N-[(3S)-1,2-dioxo-1-(1,3-thiazol-2-ylamino)heptan-3-yl]carbamate
PubChem CID142212352
Molecular FormulaC25H34N6O4S
Molecular Weight514.65 g/mol
Exact Mass514.24
IUPAC Name[(2S)-3,3-dimethyl-1-(5-pyridin-3-yl-3,4-dihydropyrazol-2-yl)butan-2-yl] N-[(3S)-1,2-dioxo-1-(1,3-thiazol-2-ylamino)heptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)O[C@H](CN1CCC(c2cccnc2)=N1)C(C)(C)C)C(=O)C(=O)Nc1nccs1
InChIInChI=1S/C25H34N6O4S/c1-5-6-9-19(21(32)22(33)29-23-27-12-14-36-23)28-24(34)35-20(25(2,3)4)16-31-13-10-18(30-31)17-8-7-11-26-15-17/h7-8,11-12,14-15,19-20H,5-6,9-10,13,16H2,1-4H3,(H,28,34)(H,27,29,33)/t19-,20+/m0/s1
InChIKeyRXPZTRNPKOCSBL-VQTJNVASSA-N
XLogP3.86
TPSA125.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.65
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2S)-3,3-dimethyl-1-(5-pyridin-3-yl-3,4-dihydropyrazol-2-yl)butan-2-yl] N-[(3S)-1,2-dioxo-1-(1,3-thiazol-2-ylamino)heptan-3-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 [(2S)-3,3-dimethyl-1-(5-pyridin-3-yl-3,4-dihydropyrazol-2-yl)butan-2-yl] N-[(3S)-1,2-dioxo-1-(1,3-thiazol-2-ylamino)heptan-3-yl]carbamate?
The IUPAC name of [(2S)-3,3-dimethyl-1-(5-pyridin-3-yl-3,4-dihydropyrazol-2-yl)butan-2-yl] N-[(3S)-1,2-dioxo-1-(1,3-thiazol-2-ylamino)heptan-3-yl]carbamate (CID 142212352) is [(2S)-3,3-dimethyl-1-(5-pyridin-3-yl-3,4-dihydropyrazol-2-yl)butan-2-yl] N-[(3S)-1,2-dioxo-1-(1,3-thiazol-2-ylamino)heptan-3-yl]carbamate.
What is the SMILES notation for [(2S)-3,3-dimethyl-1-(5-pyridin-3-yl-3,4-dihydropyrazol-2-yl)butan-2-yl] N-[(3S)-1,2-dioxo-1-(1,3-thiazol-2-ylamino)heptan-3-yl]carbamate?
The canonical SMILES for [(2S)-3,3-dimethyl-1-(5-pyridin-3-yl-3,4-dihydropyrazol-2-yl)butan-2-yl] N-[(3S)-1,2-dioxo-1-(1,3-thiazol-2-ylamino)heptan-3-yl]carbamate is CCCC[C@H](NC(=O)O[C@H](CN1CCC(c2cccnc2)=N1)C(C)(C)C)C(=O)C(=O)Nc1nccs1.
What is the InChIKey of [(2S)-3,3-dimethyl-1-(5-pyridin-3-yl-3,4-dihydropyrazol-2-yl)butan-2-yl] N-[(3S)-1,2-dioxo-1-(1,3-thiazol-2-ylamino)heptan-3-yl]carbamate?
The InChIKey is RXPZTRNPKOCSBL-VQTJNVASSA-N. The full InChI is InChI=1S/C25H34N6O4S/c1-5-6-9-19(21(32)22(33)29-23-27-12-14-36-23)28-24(34)35-20(25(2,3)4)16-31-13-10-18(30-31)17-8-7-11-26-15-17/h7-8,11-12,14-15,19-20H,5-6,9-10,13,16H2,1-4H3,(H,28,34)(H,27,29,33)/t19-,20+/m0/s1.
What are the key properties of [(2S)-3,3-dimethyl-1-(5-pyridin-3-yl-3,4-dihydropyrazol-2-yl)butan-2-yl] N-[(3S)-1,2-dioxo-1-(1,3-thiazol-2-ylamino)heptan-3-yl]carbamate?
[(2S)-3,3-dimethyl-1-(5-pyridin-3-yl-3,4-dihydropyrazol-2-yl)butan-2-yl] N-[(3S)-1,2-dioxo-1-(1,3-thiazol-2-ylamino)heptan-3-yl]carbamate has a molecular weight of 514.65 g/mol, XLogP of 3.86, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3,3-dimethyl-1-(5-pyridin-3-yl-3,4-dihydropyrazol-2-yl)butan-2-yl] N-[(3S)-1,2-dioxo-1-(1,3-thiazol-2-ylamino)heptan-3-yl]carbamate is sourced from PubChem (CID 142212352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).