benzyl N-[(4S)-8-[[(3S)-1-fluoro-5-methyl-2-oxohexan-3-yl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamate

C24H35FN2O5 — CID 158939822

IUPACbenzyl N-[(4S)-8-[[(3S)-1-fluoro-5-methyl-2-oxohexan-3-yl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)CCC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)CF
InChIInChI=1S/C24H35FN2O5/c1-16(2)12-19(27-24(31)32-15-18-8-6-5-7-9-18)21(28)10-11-23(30)26-20(13-17(3)4)22(29)14-25/h5-9,16-17,19-20H,10-15H2,1-4H3,(H,26,30)(H,27,31)/t19-,20-/m0/s1
InChIKeyQEYVHOZZEUXHOT-PMACEKPBSA-N
MW450.55 g/mol
LogP3.75
Rot. Bonds14

About benzyl N-[(4S)-8-[[(3S)-1-fluoro-5-methyl-2-oxohexan-3-yl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamate

benzyl N-[(4S)-8-[[(3S)-1-fluoro-5-methyl-2-oxohexan-3-yl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamate (PubChem CID 158939822) has the molecular formula C24H35FN2O5 and a molecular weight of 450.55 g/mol. Its IUPAC name is benzyl N-[(4S)-8-[[(3S)-1-fluoro-5-methyl-2-oxohexan-3-yl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(4S)-8-[[(3S)-1-fluoro-5-methyl-2-oxohexan-3-yl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamate
PubChem CID158939822
Molecular FormulaC24H35FN2O5
Molecular Weight450.55 g/mol
Exact Mass450.25
IUPAC Namebenzyl N-[(4S)-8-[[(3S)-1-fluoro-5-methyl-2-oxohexan-3-yl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)CCC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)CF
InChIInChI=1S/C24H35FN2O5/c1-16(2)12-19(27-24(31)32-15-18-8-6-5-7-9-18)21(28)10-11-23(30)26-20(13-17(3)4)22(29)14-25/h5-9,16-17,19-20H,10-15H2,1-4H3,(H,26,30)(H,27,31)/t19-,20-/m0/s1
InChIKeyQEYVHOZZEUXHOT-PMACEKPBSA-N
XLogP3.75
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.55
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-4-methyl-2-[[(5S)-4-oxo-6-phenyl-5-(phenylmethoxycarbonylamino)hexanoyl]amino]pentanoate
CID 11329162
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-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 5147892
benzyl N-[(2S)-1-[(1-fluoro-2,6-dioxohexan-3-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 89202036
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 N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 14506335
trimethyl-[2-[(4S)-6-methyl-3-oxo-4-(phenylmethoxycarbonylamino)heptoxy]ethyl]azanium
CID 118272058
benzyl N-[2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]carbamate
CID 14404662
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 6992475
benzyl N-[(2S)-1-[(4-fluoro-3-oxo-1-phenylbutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 44566009
benzyl N-[4-methyl-1-oxo-1-(propylamino)pentan-2-yl]carbamate
CID 175450734

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(4S)-8-[[(3S)-1-fluoro-5-methyl-2-oxohexan-3-yl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamate?
The IUPAC name of benzyl N-[(4S)-8-[[(3S)-1-fluoro-5-methyl-2-oxohexan-3-yl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamate (CID 158939822) is benzyl N-[(4S)-8-[[(3S)-1-fluoro-5-methyl-2-oxohexan-3-yl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamate.
What is the SMILES notation for benzyl N-[(4S)-8-[[(3S)-1-fluoro-5-methyl-2-oxohexan-3-yl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamate?
The canonical SMILES for benzyl N-[(4S)-8-[[(3S)-1-fluoro-5-methyl-2-oxohexan-3-yl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamate is CC(C)C[C@H](NC(=O)CCC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)CF.
What is the InChIKey of benzyl N-[(4S)-8-[[(3S)-1-fluoro-5-methyl-2-oxohexan-3-yl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamate?
The InChIKey is QEYVHOZZEUXHOT-PMACEKPBSA-N. The full InChI is InChI=1S/C24H35FN2O5/c1-16(2)12-19(27-24(31)32-15-18-8-6-5-7-9-18)21(28)10-11-23(30)26-20(13-17(3)4)22(29)14-25/h5-9,16-17,19-20H,10-15H2,1-4H3,(H,26,30)(H,27,31)/t19-,20-/m0/s1.
What are the key properties of benzyl N-[(4S)-8-[[(3S)-1-fluoro-5-methyl-2-oxohexan-3-yl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamate?
benzyl N-[(4S)-8-[[(3S)-1-fluoro-5-methyl-2-oxohexan-3-yl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamate has a molecular weight of 450.55 g/mol, XLogP of 3.75, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(4S)-8-[[(3S)-1-fluoro-5-methyl-2-oxohexan-3-yl]amino]-2-methyl-5,8-dioxooctan-4-yl]carbamate is sourced from PubChem (CID 158939822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).