3-[4-(diaminomethylideneamino)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;7-phenylbicyclo[4.1.0]hepta-1,3,5-triene

C38H34N4O4 — CID 170328619

IUPAC3-[4-(diaminomethylideneamino)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;7-phenylbicyclo[4.1.0]hepta-1,3,5-triene
SMILESNC(N)=Nc1ccc(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1.c1ccc(C2c3ccccc32)cc1
InChIInChI=1S/C25H24N4O4.C13H10/c26-24(27)28-16-11-9-15(10-12-16)13-22(23(30)31)29-25(32)33-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21;1-2-6-10(7-3-1)13-11-8-4-5-9-12(11)13/h1-12,21-22H,13-14H2,(H,29,32)(H,30,31)(H4,26,27,28);1-9,13H
InChIKeySOMMVAAYPFXHLP-UHFFFAOYSA-N
MW610.71 g/mol
LogP6.31
Rot. Bonds8

About 3-[4-(diaminomethylideneamino)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;7-phenylbicyclo[4.1.0]hepta-1,3,5-triene

3-[4-(diaminomethylideneamino)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;7-phenylbicyclo[4.1.0]hepta-1,3,5-triene (PubChem CID 170328619) has the molecular formula C38H34N4O4 and a molecular weight of 610.71 g/mol. Its IUPAC name is 3-[4-(diaminomethylideneamino)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;7-phenylbicyclo[4.1.0]hepta-1,3,5-triene.

Molecular Properties

Compound Name3-[4-(diaminomethylideneamino)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;7-phenylbicyclo[4.1.0]hepta-1,3,5-triene
PubChem CID170328619
Molecular FormulaC38H34N4O4
Molecular Weight610.71 g/mol
Exact Mass610.26
IUPAC Name3-[4-(diaminomethylideneamino)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;7-phenylbicyclo[4.1.0]hepta-1,3,5-triene
SMILESNC(N)=Nc1ccc(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1.c1ccc(C2c3ccccc32)cc1
InChIInChI=1S/C25H24N4O4.C13H10/c26-24(27)28-16-11-9-15(10-12-16)13-22(23(30)31)29-25(32)33-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21;1-2-6-10(7-3-1)13-11-8-4-5-9-12(11)13/h1-12,21-22H,13-14H2,(H,29,32)(H,30,31)(H4,26,27,28);1-9,13H
InChIKeySOMMVAAYPFXHLP-UHFFFAOYSA-N
XLogP6.31
TPSA140.03 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.71
LogP ≤ 56.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenyldiazenylphenyl)propanoic acid
CID 15838972
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-propylphenyl)propanoic acid
CID 170881799
CID 175564084
CID 175564084
(2S)-3-(4-acetyloxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 71427525
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-hydroxyphenyl)phenyl]propanoic acid
CID 68763814
(2R)-3-(4-tert-butylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7010381
9H-fluoren-9-ylmethyl N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate
CID 2451967
(2S)-2-[[(2S)-4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoyl]amino]-3-phenylpropanoic acid
CID 15138220
3-[4-(4-chlorophenyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 68765379
(2R)-3-[4-(carbamoylamino)phenyl]-2-[[(2R)-3-[4-(carbamoylamino)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 172641454
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-nitrophenyl)propanoic acid
CID 2756116
(2S)-3-[4-[(N'-benzhydrylcarbamimidoyl)amino]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170328612

Frequently Asked Questions

What is the IUPAC name of 3-[4-(diaminomethylideneamino)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;7-phenylbicyclo[4.1.0]hepta-1,3,5-triene?
The IUPAC name of 3-[4-(diaminomethylideneamino)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;7-phenylbicyclo[4.1.0]hepta-1,3,5-triene (CID 170328619) is 3-[4-(diaminomethylideneamino)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;7-phenylbicyclo[4.1.0]hepta-1,3,5-triene.
What is the SMILES notation for 3-[4-(diaminomethylideneamino)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;7-phenylbicyclo[4.1.0]hepta-1,3,5-triene?
The canonical SMILES for 3-[4-(diaminomethylideneamino)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;7-phenylbicyclo[4.1.0]hepta-1,3,5-triene is NC(N)=Nc1ccc(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1.c1ccc(C2c3ccccc32)cc1.
What is the InChIKey of 3-[4-(diaminomethylideneamino)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;7-phenylbicyclo[4.1.0]hepta-1,3,5-triene?
The InChIKey is SOMMVAAYPFXHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4.C13H10/c26-24(27)28-16-11-9-15(10-12-16)13-22(23(30)31)29-25(32)33-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21;1-2-6-10(7-3-1)13-11-8-4-5-9-12(11)13/h1-12,21-22H,13-14H2,(H,29,32)(H,30,31)(H4,26,27,28);1-9,13H.
What are the key properties of 3-[4-(diaminomethylideneamino)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;7-phenylbicyclo[4.1.0]hepta-1,3,5-triene?
3-[4-(diaminomethylideneamino)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;7-phenylbicyclo[4.1.0]hepta-1,3,5-triene has a molecular weight of 610.71 g/mol, XLogP of 6.31, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(diaminomethylideneamino)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;7-phenylbicyclo[4.1.0]hepta-1,3,5-triene is sourced from PubChem (CID 170328619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).