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-[(4-propylphenyl)sulfonylamino]propanoate

C30H39N5O8S — CID 22953248

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-[(4-propylphenyl)sulfonylamino]propanoate
SMILESCCCc1ccc(S(=O)(=O)N[C@@H](CNC(=O)CC2CC(c3ccc(/C(N)=N/C(=O)OC(C)(C)C)cc3)=NO2)C(=O)OC)cc1
InChIInChI=1S/C30H39N5O8S/c1-6-7-19-8-14-23(15-9-19)44(39,40)35-25(28(37)41-5)18-32-26(36)17-22-16-24(34-43-22)20-10-12-21(13-11-20)27(31)33-29(38)42-30(2,3)4/h8-15,22,25,35H,6-7,16-18H2,1-5H3,(H,32,36)(H2,31,33,38)/t22?,25-/m0/s1
InChIKeyCPWODCLVUDZNHG-TUXUZCGSSA-N
MW629.74 g/mol
LogP2.80
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-[(4-propylphenyl)sulfonylamino]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-[(4-propylphenyl)sulfonylamino]propanoate (PubChem CID 22953248) has the molecular formula C30H39N5O8S and a molecular weight of 629.74 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-[(4-propylphenyl)sulfonylamino]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-[(4-propylphenyl)sulfonylamino]propanoate
PubChem CID22953248
Molecular FormulaC30H39N5O8S
Molecular Weight629.74 g/mol
Exact Mass629.25
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-[(4-propylphenyl)sulfonylamino]propanoate
SMILESCCCc1ccc(S(=O)(=O)N[C@@H](CNC(=O)CC2CC(c3ccc(/C(N)=N/C(=O)OC(C)(C)C)cc3)=NO2)C(=O)OC)cc1
InChIInChI=1S/C30H39N5O8S/c1-6-7-19-8-14-23(15-9-19)44(39,40)35-25(28(37)41-5)18-32-26(36)17-22-16-24(34-43-22)20-10-12-21(13-11-20)27(31)33-29(38)42-30(2,3)4/h8-15,22,25,35H,6-7,16-18H2,1-5H3,(H,32,36)(H2,31,33,38)/t22?,25-/m0/s1
InChIKeyCPWODCLVUDZNHG-TUXUZCGSSA-N
XLogP2.80
TPSA187.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.74
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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-[(4-propylphenyl)sulfonylamino]propanoate with MolForge

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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-[(4-propylphenyl)sulfonylamino]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-[(4-propylphenyl)sulfonylamino]propanoate (CID 22953248) 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-[(4-propylphenyl)sulfonylamino]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-[(4-propylphenyl)sulfonylamino]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-[(4-propylphenyl)sulfonylamino]propanoate is CCCc1ccc(S(=O)(=O)N[C@@H](CNC(=O)CC2CC(c3ccc(/C(N)=N/C(=O)OC(C)(C)C)cc3)=NO2)C(=O)OC)cc1.
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-[(4-propylphenyl)sulfonylamino]propanoate?
The InChIKey is CPWODCLVUDZNHG-TUXUZCGSSA-N. The full InChI is InChI=1S/C30H39N5O8S/c1-6-7-19-8-14-23(15-9-19)44(39,40)35-25(28(37)41-5)18-32-26(36)17-22-16-24(34-43-22)20-10-12-21(13-11-20)27(31)33-29(38)42-30(2,3)4/h8-15,22,25,35H,6-7,16-18H2,1-5H3,(H,32,36)(H2,31,33,38)/t22?,25-/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-[(4-propylphenyl)sulfonylamino]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-[(4-propylphenyl)sulfonylamino]propanoate has a molecular weight of 629.74 g/mol, XLogP of 2.80, 12 rotatable bonds, 3 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-[(4-propylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 22953248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).