methyl (2S)-3-[[2-[3-[4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-(2-methylpropylsulfamoylamino)propanoate

C25H38N6O8S — CID 23228520

IUPACmethyl (2S)-3-[[2-[3-[4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-(2-methylpropylsulfamoylamino)propanoate
SMILESCOC(=O)[C@H](CNC(=O)CC1CC(c2ccc(/C(N)=N/C(=O)OC(C)(C)C)cc2)=NO1)NS(=O)(=O)NCC(C)C
InChIInChI=1S/C25H38N6O8S/c1-15(2)13-28-40(35,36)31-20(23(33)37-6)14-27-21(32)12-18-11-19(30-39-18)16-7-9-17(10-8-16)22(26)29-24(34)38-25(3,4)5/h7-10,15,18,20,28,31H,11-14H2,1-6H3,(H,27,32)(H2,26,29,34)/t18?,20-/m0/s1
InChIKeyBCGCZCTXYVEWHA-IJHRGXPZSA-N
MW582.68 g/mol
LogP0.95
Rot. Bonds12

About methyl (2S)-3-[[2-[3-[4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-(2-methylpropylsulfamoylamino)propanoate

methyl (2S)-3-[[2-[3-[4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-(2-methylpropylsulfamoylamino)propanoate (PubChem CID 23228520) has the molecular formula C25H38N6O8S and a molecular weight of 582.68 g/mol. Its IUPAC name is methyl (2S)-3-[[2-[3-[4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-(2-methylpropylsulfamoylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[[2-[3-[4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-(2-methylpropylsulfamoylamino)propanoate
PubChem CID23228520
Molecular FormulaC25H38N6O8S
Molecular Weight582.68 g/mol
Exact Mass582.25
IUPAC Namemethyl (2S)-3-[[2-[3-[4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-(2-methylpropylsulfamoylamino)propanoate
SMILESCOC(=O)[C@H](CNC(=O)CC1CC(c2ccc(/C(N)=N/C(=O)OC(C)(C)C)cc2)=NO1)NS(=O)(=O)NCC(C)C
InChIInChI=1S/C25H38N6O8S/c1-15(2)13-28-40(35,36)31-20(23(33)37-6)14-27-21(32)12-18-11-19(30-39-18)16-7-9-17(10-8-16)22(26)29-24(34)38-25(3,4)5/h7-10,15,18,20,28,31H,11-14H2,1-6H3,(H,27,32)(H2,26,29,34)/t18?,20-/m0/s1
InChIKeyBCGCZCTXYVEWHA-IJHRGXPZSA-N
XLogP0.95
TPSA199.87 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.68
LogP ≤ 50.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[[2-[3-[4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-(2-methylpropylsulfamoylamino)propanoate?
The IUPAC name of methyl (2S)-3-[[2-[3-[4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-(2-methylpropylsulfamoylamino)propanoate (CID 23228520) is methyl (2S)-3-[[2-[3-[4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-(2-methylpropylsulfamoylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-[[2-[3-[4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-(2-methylpropylsulfamoylamino)propanoate?
The canonical SMILES for methyl (2S)-3-[[2-[3-[4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-(2-methylpropylsulfamoylamino)propanoate is COC(=O)[C@H](CNC(=O)CC1CC(c2ccc(/C(N)=N/C(=O)OC(C)(C)C)cc2)=NO1)NS(=O)(=O)NCC(C)C.
What is the InChIKey of methyl (2S)-3-[[2-[3-[4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-(2-methylpropylsulfamoylamino)propanoate?
The InChIKey is BCGCZCTXYVEWHA-IJHRGXPZSA-N. The full InChI is InChI=1S/C25H38N6O8S/c1-15(2)13-28-40(35,36)31-20(23(33)37-6)14-27-21(32)12-18-11-19(30-39-18)16-7-9-17(10-8-16)22(26)29-24(34)38-25(3,4)5/h7-10,15,18,20,28,31H,11-14H2,1-6H3,(H,27,32)(H2,26,29,34)/t18?,20-/m0/s1.
What are the key properties of methyl (2S)-3-[[2-[3-[4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-(2-methylpropylsulfamoylamino)propanoate?
methyl (2S)-3-[[2-[3-[4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-(2-methylpropylsulfamoylamino)propanoate has a molecular weight of 582.68 g/mol, XLogP of 0.95, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[[2-[3-[4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]-2-(2-methylpropylsulfamoylamino)propanoate is sourced from PubChem (CID 23228520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).