N-[(2S)-3-(difluoromethoxy)-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide

C24H36F2N4O6S — CID 118247693

IUPACN-[(2S)-3-(difluoromethoxy)-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ncc(C(=O)N[C@@H](COC(F)F)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]2(C)CO2)s1
InChIInChI=1S/C24H36F2N4O6S/c1-12(2)7-15(19(31)24(6)11-36-24)28-20(32)16(8-13(3)4)29-21(33)17(10-35-23(25)26)30-22(34)18-9-27-14(5)37-18/h9,12-13,15-17,23H,7-8,10-11H2,1-6H3,(H,28,32)(H,29,33)(H,30,34)/t15-,16-,17-,24+/m0/s1
InChIKeyLYOUKHFWDFQNTL-WWMOSFEBSA-N
MW546.64 g/mol
LogP2.21
Rot. Bonds15

About N-[(2S)-3-(difluoromethoxy)-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide

N-[(2S)-3-(difluoromethoxy)-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide (PubChem CID 118247693) has the molecular formula C24H36F2N4O6S and a molecular weight of 546.64 g/mol. Its IUPAC name is N-[(2S)-3-(difluoromethoxy)-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(difluoromethoxy)-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide
PubChem CID118247693
Molecular FormulaC24H36F2N4O6S
Molecular Weight546.64 g/mol
Exact Mass546.23
IUPAC NameN-[(2S)-3-(difluoromethoxy)-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ncc(C(=O)N[C@@H](COC(F)F)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]2(C)CO2)s1
InChIInChI=1S/C24H36F2N4O6S/c1-12(2)7-15(19(31)24(6)11-36-24)28-20(32)16(8-13(3)4)29-21(33)17(10-35-23(25)26)30-22(34)18-9-27-14(5)37-18/h9,12-13,15-17,23H,7-8,10-11H2,1-6H3,(H,28,32)(H,29,33)(H,30,34)/t15-,16-,17-,24+/m0/s1
InChIKeyLYOUKHFWDFQNTL-WWMOSFEBSA-N
XLogP2.21
TPSA139.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.64
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(difluoromethoxy)-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(2S)-3-(difluoromethoxy)-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide (CID 118247693) is N-[(2S)-3-(difluoromethoxy)-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-3-(difluoromethoxy)-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(2S)-3-(difluoromethoxy)-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide is Cc1ncc(C(=O)N[C@@H](COC(F)F)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]2(C)CO2)s1.
What is the InChIKey of N-[(2S)-3-(difluoromethoxy)-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is LYOUKHFWDFQNTL-WWMOSFEBSA-N. The full InChI is InChI=1S/C24H36F2N4O6S/c1-12(2)7-15(19(31)24(6)11-36-24)28-20(32)16(8-13(3)4)29-21(33)17(10-35-23(25)26)30-22(34)18-9-27-14(5)37-18/h9,12-13,15-17,23H,7-8,10-11H2,1-6H3,(H,28,32)(H,29,33)(H,30,34)/t15-,16-,17-,24+/m0/s1.
What are the key properties of N-[(2S)-3-(difluoromethoxy)-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide?
N-[(2S)-3-(difluoromethoxy)-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 546.64 g/mol, XLogP of 2.21, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(difluoromethoxy)-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 118247693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).