benzyl N-[(2S)-1-[[5-(furan-2-ylmethylsulfanyl)-2-hydroxy-1-methylsulfanylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C25H36N2O5S2 — CID 70059051

IUPACbenzyl N-[(2S)-1-[[5-(furan-2-ylmethylsulfanyl)-2-hydroxy-1-methylsulfanylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCSCC(O)C(CCSCc1ccco1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C25H36N2O5S2/c1-18(2)14-22(27-25(30)32-15-19-8-5-4-6-9-19)24(29)26-21(23(28)17-33-3)11-13-34-16-20-10-7-12-31-20/h4-10,12,18,21-23,28H,11,13-17H2,1-3H3,(H,26,29)(H,27,30)/t21?,22-,23?/m0/s1
InChIKeyWMRGBAZPKSICKO-KOENEWCDSA-N
MW508.71 g/mol
LogP4.45
Rot. Bonds15

About benzyl N-[(2S)-1-[[5-(furan-2-ylmethylsulfanyl)-2-hydroxy-1-methylsulfanylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-1-[[5-(furan-2-ylmethylsulfanyl)-2-hydroxy-1-methylsulfanylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 70059051) has the molecular formula C25H36N2O5S2 and a molecular weight of 508.71 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[5-(furan-2-ylmethylsulfanyl)-2-hydroxy-1-methylsulfanylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[5-(furan-2-ylmethylsulfanyl)-2-hydroxy-1-methylsulfanylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID70059051
Molecular FormulaC25H36N2O5S2
Molecular Weight508.71 g/mol
Exact Mass508.21
IUPAC Namebenzyl N-[(2S)-1-[[5-(furan-2-ylmethylsulfanyl)-2-hydroxy-1-methylsulfanylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCSCC(O)C(CCSCc1ccco1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C25H36N2O5S2/c1-18(2)14-22(27-25(30)32-15-19-8-5-4-6-9-19)24(29)26-21(23(28)17-33-3)11-13-34-16-20-10-7-12-31-20/h4-10,12,18,21-23,28H,11,13-17H2,1-3H3,(H,26,29)(H,27,30)/t21?,22-,23?/m0/s1
InChIKeyWMRGBAZPKSICKO-KOENEWCDSA-N
XLogP4.45
TPSA100.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.71
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze benzyl N-[(2S)-1-[[5-(furan-2-ylmethylsulfanyl)-2-hydroxy-1-methylsulfanylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate with MolForge

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Related Compounds

benzyl N-[1-[[1-(furan-2-ylmethylsulfanyl)-4-methyl-2-oxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18941274
furan-2-ylmethyl N-[(2S)-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 58730312
(2S)-4-methyl-2-[[(2R)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoic acid
CID 70837818
benzyl N-[1-[[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18941303
benzyl N-[(2S)-1-[(1-hydroxy-3-methylbutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 143504523
benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 156887312
(2R,3S)-2-hydroxy-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutanoic acid
CID 67735081
benzyl N-[(2S)-1-[(1,1-dimethoxy-4-methylpentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18659604
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-[6-amino-1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-1-oxoheptan-2-yl]carbamate;hydrochloride
CID 18941286
4-methyl-2-[2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoylamino]pentanoic acid
CID 70145371

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[5-(furan-2-ylmethylsulfanyl)-2-hydroxy-1-methylsulfanylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[5-(furan-2-ylmethylsulfanyl)-2-hydroxy-1-methylsulfanylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 70059051) is benzyl N-[(2S)-1-[[5-(furan-2-ylmethylsulfanyl)-2-hydroxy-1-methylsulfanylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[5-(furan-2-ylmethylsulfanyl)-2-hydroxy-1-methylsulfanylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[5-(furan-2-ylmethylsulfanyl)-2-hydroxy-1-methylsulfanylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CSCC(O)C(CCSCc1ccco1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-[[5-(furan-2-ylmethylsulfanyl)-2-hydroxy-1-methylsulfanylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is WMRGBAZPKSICKO-KOENEWCDSA-N. The full InChI is InChI=1S/C25H36N2O5S2/c1-18(2)14-22(27-25(30)32-15-19-8-5-4-6-9-19)24(29)26-21(23(28)17-33-3)11-13-34-16-20-10-7-12-31-20/h4-10,12,18,21-23,28H,11,13-17H2,1-3H3,(H,26,29)(H,27,30)/t21?,22-,23?/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[5-(furan-2-ylmethylsulfanyl)-2-hydroxy-1-methylsulfanylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-1-[[5-(furan-2-ylmethylsulfanyl)-2-hydroxy-1-methylsulfanylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 508.71 g/mol, XLogP of 4.45, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[5-(furan-2-ylmethylsulfanyl)-2-hydroxy-1-methylsulfanylpentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 70059051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).