methyl 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]-2-methoxyphenyl]-2-(propan-2-yloxycarbonylamino)propanoate

C23H29N5O6 — CID 20667119

IUPACmethyl 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]-2-methoxyphenyl]-2-(propan-2-yloxycarbonylamino)propanoate
SMILESCOC(=O)C(Cc1ccc(NC(=O)c2cccc(N=C(N)N)c2)cc1OC)NC(=O)OC(C)C
InChIInChI=1S/C23H29N5O6/c1-13(2)34-23(31)28-18(21(30)33-4)11-14-8-9-17(12-19(14)32-3)26-20(29)15-6-5-7-16(10-15)27-22(24)25/h5-10,12-13,18H,11H2,1-4H3,(H,26,29)(H,28,31)(H4,24,25,27)
InChIKeyLDANKPMIOBZKAH-UHFFFAOYSA-N
MW471.51 g/mol
LogP2.07
Rot. Bonds9

About methyl 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]-2-methoxyphenyl]-2-(propan-2-yloxycarbonylamino)propanoate

methyl 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]-2-methoxyphenyl]-2-(propan-2-yloxycarbonylamino)propanoate (PubChem CID 20667119) has the molecular formula C23H29N5O6 and a molecular weight of 471.51 g/mol. Its IUPAC name is methyl 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]-2-methoxyphenyl]-2-(propan-2-yloxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]-2-methoxyphenyl]-2-(propan-2-yloxycarbonylamino)propanoate
PubChem CID20667119
Molecular FormulaC23H29N5O6
Molecular Weight471.51 g/mol
Exact Mass471.21
IUPAC Namemethyl 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]-2-methoxyphenyl]-2-(propan-2-yloxycarbonylamino)propanoate
SMILESCOC(=O)C(Cc1ccc(NC(=O)c2cccc(N=C(N)N)c2)cc1OC)NC(=O)OC(C)C
InChIInChI=1S/C23H29N5O6/c1-13(2)34-23(31)28-18(21(30)33-4)11-14-8-9-17(12-19(14)32-3)26-20(29)15-6-5-7-16(10-15)27-22(24)25/h5-10,12-13,18H,11H2,1-4H3,(H,26,29)(H,28,31)(H4,24,25,27)
InChIKeyLDANKPMIOBZKAH-UHFFFAOYSA-N
XLogP2.07
TPSA167.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 52.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-[3-chloro-4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-(propan-2-yloxycarbonylamino)propanoic acid
CID 57472155
propan-2-yl N-[1-[4-[[3-[[amino-(carbamoylamino)methylidene]amino]benzoyl]amino]phenyl]propan-2-yl]carbamate
CID 135723165
3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]butanoic acid
CID 21191400
3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-methylpropanoic acid
CID 70069599
ethyl 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 21191472
3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenoxy]-3-phenylpropanoic acid
CID 22268590
3-azido-N-(3,4-dimethoxyphenyl)benzamide
CID 152729082
[1-carboxy-2-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]ethyl]azanide;tungsten
CID 59959764
3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]sulfanyl-3-phenylpropanoic acid
CID 10274564
(2S)-2-[4-[[3-(diaminomethylideneamino)benzoyl]amino]-N-(2-methylpropoxycarbonyl)anilino]propanoic acid
CID 70098881
3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-3-phenylprop-2-enoic acid
CID 70112147
carbonic acid;N-(4-cyclopropylphenyl)-3-(diaminomethylideneamino)benzamide
CID 70184626

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]-2-methoxyphenyl]-2-(propan-2-yloxycarbonylamino)propanoate?
The IUPAC name of methyl 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]-2-methoxyphenyl]-2-(propan-2-yloxycarbonylamino)propanoate (CID 20667119) is methyl 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]-2-methoxyphenyl]-2-(propan-2-yloxycarbonylamino)propanoate.
What is the SMILES notation for methyl 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]-2-methoxyphenyl]-2-(propan-2-yloxycarbonylamino)propanoate?
The canonical SMILES for methyl 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]-2-methoxyphenyl]-2-(propan-2-yloxycarbonylamino)propanoate is COC(=O)C(Cc1ccc(NC(=O)c2cccc(N=C(N)N)c2)cc1OC)NC(=O)OC(C)C.
What is the InChIKey of methyl 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]-2-methoxyphenyl]-2-(propan-2-yloxycarbonylamino)propanoate?
The InChIKey is LDANKPMIOBZKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O6/c1-13(2)34-23(31)28-18(21(30)33-4)11-14-8-9-17(12-19(14)32-3)26-20(29)15-6-5-7-16(10-15)27-22(24)25/h5-10,12-13,18H,11H2,1-4H3,(H,26,29)(H,28,31)(H4,24,25,27).
What are the key properties of methyl 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]-2-methoxyphenyl]-2-(propan-2-yloxycarbonylamino)propanoate?
methyl 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]-2-methoxyphenyl]-2-(propan-2-yloxycarbonylamino)propanoate has a molecular weight of 471.51 g/mol, XLogP of 2.07, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]-2-methoxyphenyl]-2-(propan-2-yloxycarbonylamino)propanoate is sourced from PubChem (CID 20667119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).