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

C25H32N2O5S — CID 54331254

IUPACbenzyl N-[(2S)-4-methyl-1-[[4-[(S)-methylsulfinyl]-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C[S@](C)=O
InChIInChI=1S/C25H32N2O5S/c1-18(2)14-22(27-25(30)32-16-20-12-8-5-9-13-20)24(29)26-21(23(28)17-33(3)31)15-19-10-6-4-7-11-19/h4-13,18,21-22H,14-17H2,1-3H3,(H,26,29)(H,27,30)/t21?,22-,33-/m0/s1
InChIKeySYMVNJPLTNKQOB-VSRDWBCNSA-N
MW472.61 g/mol
LogP3.00
Rot. Bonds12

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

benzyl N-[(2S)-4-methyl-1-[[4-[(S)-methylsulfinyl]-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopentan-2-yl]carbamate (PubChem CID 54331254) has the molecular formula C25H32N2O5S and a molecular weight of 472.61 g/mol. Its IUPAC name is benzyl N-[(2S)-4-methyl-1-[[4-[(S)-methylsulfinyl]-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-4-methyl-1-[[4-[(S)-methylsulfinyl]-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopentan-2-yl]carbamate
PubChem CID54331254
Molecular FormulaC25H32N2O5S
Molecular Weight472.61 g/mol
Exact Mass472.20
IUPAC Namebenzyl N-[(2S)-4-methyl-1-[[4-[(S)-methylsulfinyl]-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C[S@](C)=O
InChIInChI=1S/C25H32N2O5S/c1-18(2)14-22(27-25(30)32-16-20-12-8-5-9-13-20)24(29)26-21(23(28)17-33(3)31)15-19-10-6-4-7-11-19/h4-13,18,21-22H,14-17H2,1-3H3,(H,26,29)(H,27,30)/t21?,22-,33-/m0/s1
InChIKeySYMVNJPLTNKQOB-VSRDWBCNSA-N
XLogP3.00
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methylsulfinyl-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 70049940
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-fluoro-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 102330816
benzyl N-[4-methyl-1-[(4-methylsulfinyl-3-oxo-1-phenylbutan-2-yl)amino]pentan-2-yl]carbamate
CID 70049941
CID 67335724
CID 67335724
benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-1-hydroxy-5-methyl-2-oxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 67703494
benzyl (4S)-4-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-2,3-dioxo-5-phenylpentanoate
CID 90663135
benzyl N-[(2S)-1-[[(2S)-4-tert-butylsulfanyl-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 11027472
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
benzyl N-[(2S)-1-[[(2S)-4-bis(phenylmethoxy)phosphoryloxy-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 57322937
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
CID 10346223
benzyl N-[1-[(4-hydroxy-3-oxo-1-phenylbutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 3364674
benzyl N-(5-methyl-3-oxo-1-phenylhexan-2-yl)carbamate
CID 70447472

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-4-methyl-1-[[4-[(S)-methylsulfinyl]-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-4-methyl-1-[[4-[(S)-methylsulfinyl]-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopentan-2-yl]carbamate (CID 54331254) is benzyl N-[(2S)-4-methyl-1-[[4-[(S)-methylsulfinyl]-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-4-methyl-1-[[4-[(S)-methylsulfinyl]-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-4-methyl-1-[[4-[(S)-methylsulfinyl]-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C[S@](C)=O.
What is the InChIKey of benzyl N-[(2S)-4-methyl-1-[[4-[(S)-methylsulfinyl]-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopentan-2-yl]carbamate?
The InChIKey is SYMVNJPLTNKQOB-VSRDWBCNSA-N. The full InChI is InChI=1S/C25H32N2O5S/c1-18(2)14-22(27-25(30)32-16-20-12-8-5-9-13-20)24(29)26-21(23(28)17-33(3)31)15-19-10-6-4-7-11-19/h4-13,18,21-22H,14-17H2,1-3H3,(H,26,29)(H,27,30)/t21?,22-,33-/m0/s1.
What are the key properties of benzyl N-[(2S)-4-methyl-1-[[4-[(S)-methylsulfinyl]-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-4-methyl-1-[[4-[(S)-methylsulfinyl]-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopentan-2-yl]carbamate has a molecular weight of 472.61 g/mol, XLogP of 3.00, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-4-methyl-1-[[4-[(S)-methylsulfinyl]-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 54331254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).