5-O-tert-butyl 1-O-methyl 2-[[(2S)-3-(4-carbamimidoylphenyl)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]pentanedioate

C24H34N4O7 — CID 68614886

IUPAC5-O-tert-butyl 1-O-methyl 2-[[(2S)-3-(4-carbamimidoylphenyl)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]pentanedioate
SMILES[H]/N=C(\N)c1ccc(C[C@H](NC(=O)OCC=C)C(=O)NC(CCC(=O)OC(C)(C)C)C(=O)OC)cc1
InChIInChI=1S/C24H34N4O7/c1-6-13-34-23(32)28-18(14-15-7-9-16(10-8-15)20(25)26)21(30)27-17(22(31)33-5)11-12-19(29)35-24(2,3)4/h6-10,17-18H,1,11-14H2,2-5H3,(H3,25,26)(H,27,30)(H,28,32)/t17?,18-/m0/s1
InChIKeySNKWUECKIPDBNO-ZVAWYAOSSA-N
MW490.56 g/mol
LogP1.57
Rot. Bonds12

About 5-O-tert-butyl 1-O-methyl 2-[[(2S)-3-(4-carbamimidoylphenyl)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]pentanedioate

5-O-tert-butyl 1-O-methyl 2-[[(2S)-3-(4-carbamimidoylphenyl)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]pentanedioate (PubChem CID 68614886) has the molecular formula C24H34N4O7 and a molecular weight of 490.56 g/mol. Its IUPAC name is 5-O-tert-butyl 1-O-methyl 2-[[(2S)-3-(4-carbamimidoylphenyl)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]pentanedioate.

Molecular Properties

Compound Name5-O-tert-butyl 1-O-methyl 2-[[(2S)-3-(4-carbamimidoylphenyl)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]pentanedioate
PubChem CID68614886
Molecular FormulaC24H34N4O7
Molecular Weight490.56 g/mol
Exact Mass490.24
IUPAC Name5-O-tert-butyl 1-O-methyl 2-[[(2S)-3-(4-carbamimidoylphenyl)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]pentanedioate
SMILES[H]/N=C(\N)c1ccc(C[C@H](NC(=O)OCC=C)C(=O)NC(CCC(=O)OC(C)(C)C)C(=O)OC)cc1
InChIInChI=1S/C24H34N4O7/c1-6-13-34-23(32)28-18(14-15-7-9-16(10-8-15)20(25)26)21(30)27-17(22(31)33-5)11-12-19(29)35-24(2,3)4/h6-10,17-18H,1,11-14H2,2-5H3,(H3,25,26)(H,27,30)(H,28,32)/t17?,18-/m0/s1
InChIKeySNKWUECKIPDBNO-ZVAWYAOSSA-N
XLogP1.57
TPSA169.90 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 51.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5-O-tert-butyl 1-O-methyl 2-[[(2S)-3-(4-carbamimidoylphenyl)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]pentanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-3-(4-carbamimidoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 23569520
dimethyl 2-[[3-[4-[hydroxy(oxido)amino]phenyl]-2-[[5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]propanoyl]amino]pentanedioate
CID 21143109
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enylphenyl)propanoate
CID 14560595
methyl 4-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-prop-2-enoxyphenyl)propanoyl]amino]pentanoate
CID 90105650
6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]amino]hexanoic acid
CID 77431672
ditert-butyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]pentanedioate
CID 15017960
methyl 3-(4-carbamoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70640475
methyl (2S)-3-(4-bromophenyl)-2-(prop-2-enoxycarbonylamino)propanoate
CID 155817769
methyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoate
CID 177315859
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 7452250
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 101197830
acetamide;methyl 3-(4-methanimidoylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 143283869

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 1-O-methyl 2-[[(2S)-3-(4-carbamimidoylphenyl)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]pentanedioate?
The IUPAC name of 5-O-tert-butyl 1-O-methyl 2-[[(2S)-3-(4-carbamimidoylphenyl)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]pentanedioate (CID 68614886) is 5-O-tert-butyl 1-O-methyl 2-[[(2S)-3-(4-carbamimidoylphenyl)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]pentanedioate.
What is the SMILES notation for 5-O-tert-butyl 1-O-methyl 2-[[(2S)-3-(4-carbamimidoylphenyl)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]pentanedioate?
The canonical SMILES for 5-O-tert-butyl 1-O-methyl 2-[[(2S)-3-(4-carbamimidoylphenyl)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]pentanedioate is [H]/N=C(\N)c1ccc(C[C@H](NC(=O)OCC=C)C(=O)NC(CCC(=O)OC(C)(C)C)C(=O)OC)cc1.
What is the InChIKey of 5-O-tert-butyl 1-O-methyl 2-[[(2S)-3-(4-carbamimidoylphenyl)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]pentanedioate?
The InChIKey is SNKWUECKIPDBNO-ZVAWYAOSSA-N. The full InChI is InChI=1S/C24H34N4O7/c1-6-13-34-23(32)28-18(14-15-7-9-16(10-8-15)20(25)26)21(30)27-17(22(31)33-5)11-12-19(29)35-24(2,3)4/h6-10,17-18H,1,11-14H2,2-5H3,(H3,25,26)(H,27,30)(H,28,32)/t17?,18-/m0/s1.
What are the key properties of 5-O-tert-butyl 1-O-methyl 2-[[(2S)-3-(4-carbamimidoylphenyl)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]pentanedioate?
5-O-tert-butyl 1-O-methyl 2-[[(2S)-3-(4-carbamimidoylphenyl)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]pentanedioate has a molecular weight of 490.56 g/mol, XLogP of 1.57, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 1-O-methyl 2-[[(2S)-3-(4-carbamimidoylphenyl)-2-(prop-2-enoxycarbonylamino)propanoyl]amino]pentanedioate is sourced from PubChem (CID 68614886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).