propan-2-yl N-[1-[4-[[3-[[amino-(carbamoylamino)methylidene]amino]benzoyl]amino]phenyl]propan-2-yl]carbamate

C22H28N6O4 — CID 135723165

IUPACpropan-2-yl N-[1-[4-[[3-[[amino-(carbamoylamino)methylidene]amino]benzoyl]amino]phenyl]propan-2-yl]carbamate
SMILESCC(Cc1ccc(NC(=O)c2cccc(/N=C(\N)NC(N)=O)c2)cc1)NC(=O)OC(C)C
InChIInChI=1S/C22H28N6O4/c1-13(2)32-22(31)25-14(3)11-15-7-9-17(10-8-15)26-19(29)16-5-4-6-18(12-16)27-20(23)28-21(24)30/h4-10,12-14H,11H2,1-3H3,(H,25,31)(H,26,29)(H5,23,24,27,28,30)
InChIKeyGDAIRPOCTYXNFE-UHFFFAOYSA-N
MW440.50 g/mol
LogP2.62
Rot. Bonds7

About propan-2-yl N-[1-[4-[[3-[[amino-(carbamoylamino)methylidene]amino]benzoyl]amino]phenyl]propan-2-yl]carbamate

propan-2-yl N-[1-[4-[[3-[[amino-(carbamoylamino)methylidene]amino]benzoyl]amino]phenyl]propan-2-yl]carbamate (PubChem CID 135723165) has the molecular formula C22H28N6O4 and a molecular weight of 440.50 g/mol. Its IUPAC name is propan-2-yl N-[1-[4-[[3-[[amino-(carbamoylamino)methylidene]amino]benzoyl]amino]phenyl]propan-2-yl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[1-[4-[[3-[[amino-(carbamoylamino)methylidene]amino]benzoyl]amino]phenyl]propan-2-yl]carbamate
PubChem CID135723165
Molecular FormulaC22H28N6O4
Molecular Weight440.50 g/mol
Exact Mass440.22
IUPAC Namepropan-2-yl N-[1-[4-[[3-[[amino-(carbamoylamino)methylidene]amino]benzoyl]amino]phenyl]propan-2-yl]carbamate
SMILESCC(Cc1ccc(NC(=O)c2cccc(/N=C(\N)NC(N)=O)c2)cc1)NC(=O)OC(C)C
InChIInChI=1S/C22H28N6O4/c1-13(2)32-22(31)25-14(3)11-15-7-9-17(10-8-15)26-19(29)16-5-4-6-18(12-16)27-20(23)28-21(24)30/h4-10,12-14H,11H2,1-3H3,(H,25,31)(H,26,29)(H5,23,24,27,28,30)
InChIKeyGDAIRPOCTYXNFE-UHFFFAOYSA-N
XLogP2.62
TPSA160.93 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 52.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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

3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-methylpropanoic acid
CID 70069599
3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]butanoic acid
CID 21191400
ethyl 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 21191472
methyl 3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]-2-methoxyphenyl]-2-(propan-2-yloxycarbonylamino)propanoate
CID 20667119
(2S)-3-[3-chloro-4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-(propan-2-yloxycarbonylamino)propanoic acid
CID 57472155
[1-carboxy-2-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]ethyl]azanide;tungsten
CID 59959764
propan-2-yl N-[1-(4-aminophenyl)propan-2-yl]carbamate
CID 20667102
(2S)-3-[4-[[3-(hydrazinylmethylideneamino)benzoyl]amino]phenyl]-2-(methoxycarbonylamino)propanoic acid
CID 70071196
3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenoxy]-3-phenylpropanoic acid
CID 22268590
3-propan-2-yloxy-N-[4-[[4-[(3-propan-2-yloxybenzoyl)amino]phenyl]methyl]phenyl]benzamide
CID 17142916
3-[4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-[(3,5-dichlorophenyl)sulfonylamino]propanoic acid
CID 20666964
3-amino-N-[4-[2-(benzenesulfonamido)propyl]phenyl]benzamide
CID 20667034

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[1-[4-[[3-[[amino-(carbamoylamino)methylidene]amino]benzoyl]amino]phenyl]propan-2-yl]carbamate?
The IUPAC name of propan-2-yl N-[1-[4-[[3-[[amino-(carbamoylamino)methylidene]amino]benzoyl]amino]phenyl]propan-2-yl]carbamate (CID 135723165) is propan-2-yl N-[1-[4-[[3-[[amino-(carbamoylamino)methylidene]amino]benzoyl]amino]phenyl]propan-2-yl]carbamate.
What is the SMILES notation for propan-2-yl N-[1-[4-[[3-[[amino-(carbamoylamino)methylidene]amino]benzoyl]amino]phenyl]propan-2-yl]carbamate?
The canonical SMILES for propan-2-yl N-[1-[4-[[3-[[amino-(carbamoylamino)methylidene]amino]benzoyl]amino]phenyl]propan-2-yl]carbamate is CC(Cc1ccc(NC(=O)c2cccc(/N=C(\N)NC(N)=O)c2)cc1)NC(=O)OC(C)C.
What is the InChIKey of propan-2-yl N-[1-[4-[[3-[[amino-(carbamoylamino)methylidene]amino]benzoyl]amino]phenyl]propan-2-yl]carbamate?
The InChIKey is GDAIRPOCTYXNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O4/c1-13(2)32-22(31)25-14(3)11-15-7-9-17(10-8-15)26-19(29)16-5-4-6-18(12-16)27-20(23)28-21(24)30/h4-10,12-14H,11H2,1-3H3,(H,25,31)(H,26,29)(H5,23,24,27,28,30).
What are the key properties of propan-2-yl N-[1-[4-[[3-[[amino-(carbamoylamino)methylidene]amino]benzoyl]amino]phenyl]propan-2-yl]carbamate?
propan-2-yl N-[1-[4-[[3-[[amino-(carbamoylamino)methylidene]amino]benzoyl]amino]phenyl]propan-2-yl]carbamate has a molecular weight of 440.50 g/mol, XLogP of 2.62, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[1-[4-[[3-[[amino-(carbamoylamino)methylidene]amino]benzoyl]amino]phenyl]propan-2-yl]carbamate is sourced from PubChem (CID 135723165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).