benzyl N-[(2R)-1-[[(1R)-1-(4-butyl-1,3-thiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C22H31N3O3S — CID 10669657

IUPACbenzyl N-[(2R)-1-[[(1R)-1-(4-butyl-1,3-thiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCCCc1csc([C@@H](C)NC(=O)[C@H](NC(=O)OCc2ccccc2)C(C)C)n1
InChIInChI=1S/C22H31N3O3S/c1-5-6-12-18-14-29-21(24-18)16(4)23-20(26)19(15(2)3)25-22(27)28-13-17-10-8-7-9-11-17/h7-11,14-16,19H,5-6,12-13H2,1-4H3,(H,23,26)(H,25,27)/t16-,19-/m1/s1
InChIKeyPAAQVFJQGJQVOB-VQIMIIECSA-N
MW417.58 g/mol
LogP4.61
Rot. Bonds10

About benzyl N-[(2R)-1-[[(1R)-1-(4-butyl-1,3-thiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

benzyl N-[(2R)-1-[[(1R)-1-(4-butyl-1,3-thiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 10669657) has the molecular formula C22H31N3O3S and a molecular weight of 417.58 g/mol. Its IUPAC name is benzyl N-[(2R)-1-[[(1R)-1-(4-butyl-1,3-thiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-1-[[(1R)-1-(4-butyl-1,3-thiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID10669657
Molecular FormulaC22H31N3O3S
Molecular Weight417.58 g/mol
Exact Mass417.21
IUPAC Namebenzyl N-[(2R)-1-[[(1R)-1-(4-butyl-1,3-thiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCCCc1csc([C@@H](C)NC(=O)[C@H](NC(=O)OCc2ccccc2)C(C)C)n1
InChIInChI=1S/C22H31N3O3S/c1-5-6-12-18-14-29-21(24-18)16(4)23-20(26)19(15(2)3)25-22(27)28-13-17-10-8-7-9-11-17/h7-11,14-16,19H,5-6,12-13H2,1-4H3,(H,23,26)(H,25,27)/t16-,19-/m1/s1
InChIKeyPAAQVFJQGJQVOB-VQIMIIECSA-N
XLogP4.61
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
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benzyl N-[(2R)-1-[[(2R)-1-hydrazinyl-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
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benzyl N-[(2S)-1-[1-(4-chlorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
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CID 71491089
benzyl N-[(2S)-3-methyl-1-[7-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]heptylamino]-1-oxobutan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-1-[[(1R)-1-(4-butyl-1,3-thiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2R)-1-[[(1R)-1-(4-butyl-1,3-thiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 10669657) is benzyl N-[(2R)-1-[[(1R)-1-(4-butyl-1,3-thiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R)-1-[[(1R)-1-(4-butyl-1,3-thiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2R)-1-[[(1R)-1-(4-butyl-1,3-thiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CCCCc1csc([C@@H](C)NC(=O)[C@H](NC(=O)OCc2ccccc2)C(C)C)n1.
What is the InChIKey of benzyl N-[(2R)-1-[[(1R)-1-(4-butyl-1,3-thiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is PAAQVFJQGJQVOB-VQIMIIECSA-N. The full InChI is InChI=1S/C22H31N3O3S/c1-5-6-12-18-14-29-21(24-18)16(4)23-20(26)19(15(2)3)25-22(27)28-13-17-10-8-7-9-11-17/h7-11,14-16,19H,5-6,12-13H2,1-4H3,(H,23,26)(H,25,27)/t16-,19-/m1/s1.
What are the key properties of benzyl N-[(2R)-1-[[(1R)-1-(4-butyl-1,3-thiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
benzyl N-[(2R)-1-[[(1R)-1-(4-butyl-1,3-thiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 417.58 g/mol, XLogP of 4.61, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-1-[[(1R)-1-(4-butyl-1,3-thiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 10669657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).