benzyl N-[(2S)-1-[[(2S)-4-tert-butylsulfanyl-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C28H38N2O4S — CID 11027472

IUPACbenzyl N-[(2S)-1-[[(2S)-4-tert-butylsulfanyl-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CSC(C)(C)C
InChIInChI=1S/C28H38N2O4S/c1-20(2)16-24(30-27(33)34-18-22-14-10-7-11-15-22)26(32)29-23(17-21-12-8-6-9-13-21)25(31)19-35-28(3,4)5/h6-15,20,23-24H,16-19H2,1-5H3,(H,29,32)(H,30,33)/t23-,24-/m0/s1
InChIKeyNAYHGPCOIURHDG-ZEQRLZLVSA-N
MW498.69 g/mol
LogP5.16
Rot. Bonds12

About benzyl N-[(2S)-1-[[(2S)-4-tert-butylsulfanyl-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-4-tert-butylsulfanyl-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 11027472) has the molecular formula C28H38N2O4S and a molecular weight of 498.69 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-4-tert-butylsulfanyl-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(2S)-4-tert-butylsulfanyl-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID11027472
Molecular FormulaC28H38N2O4S
Molecular Weight498.69 g/mol
Exact Mass498.26
IUPAC Namebenzyl N-[(2S)-1-[[(2S)-4-tert-butylsulfanyl-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CSC(C)(C)C
InChIInChI=1S/C28H38N2O4S/c1-20(2)16-24(30-27(33)34-18-22-14-10-7-11-15-22)26(32)29-23(17-21-12-8-6-9-13-21)25(31)19-35-28(3,4)5/h6-15,20,23-24H,16-19H2,1-5H3,(H,29,32)(H,30,33)/t23-,24-/m0/s1
InChIKeyNAYHGPCOIURHDG-ZEQRLZLVSA-N
XLogP5.16
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.69
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 102330816
benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methylsulfinyl-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopentan-2-yl]carbamate
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CID 67335724
CID 67335724
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benzyl N-[(2S)-1-[[(2S)-4-bis(phenylmethoxy)phosphoryloxy-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
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CID 15017960
benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2R)-1-oxo-3-phenylpropan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-4-tert-butylsulfanyl-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(2S)-4-tert-butylsulfanyl-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 11027472) is benzyl N-[(2S)-1-[[(2S)-4-tert-butylsulfanyl-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-4-tert-butylsulfanyl-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-4-tert-butylsulfanyl-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CSC(C)(C)C.
What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-4-tert-butylsulfanyl-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is NAYHGPCOIURHDG-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H38N2O4S/c1-20(2)16-24(30-27(33)34-18-22-14-10-7-11-15-22)26(32)29-23(17-21-12-8-6-9-13-21)25(31)19-35-28(3,4)5/h6-15,20,23-24H,16-19H2,1-5H3,(H,29,32)(H,30,33)/t23-,24-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S)-4-tert-butylsulfanyl-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(2S)-4-tert-butylsulfanyl-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 498.69 g/mol, XLogP of 5.16, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(2S)-4-tert-butylsulfanyl-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 11027472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).