2-[[3-[[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]acetic acid

C35H35FN6O6 — CID 67760728

IUPAC2-[[3-[[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1cccc(NC(=O)NC2N=C(c3ccccc3F)c3ccccc3N(CC(=O)N3CC4CCC(CC4)C3)C2=O)c1
InChIInChI=1S/C35H35FN6O6/c36-27-10-3-1-8-25(27)31-26-9-2-4-11-28(26)42(20-29(43)41-18-21-12-13-22(19-41)15-14-21)34(47)32(39-31)40-35(48)38-24-7-5-6-23(16-24)33(46)37-17-30(44)45/h1-11,16,21-22,32H,12-15,17-20H2,(H,37,46)(H,44,45)(H2,38,40,48)
InChIKeyBEFOHPVLRNGJMW-UHFFFAOYSA-N
MW654.70 g/mol
LogP3.62
Rot. Bonds8

About 2-[[3-[[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]acetic acid

2-[[3-[[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]acetic acid (PubChem CID 67760728) has the molecular formula C35H35FN6O6 and a molecular weight of 654.70 g/mol. Its IUPAC name is 2-[[3-[[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-[[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]acetic acid
PubChem CID67760728
Molecular FormulaC35H35FN6O6
Molecular Weight654.70 g/mol
Exact Mass654.26
IUPAC Name2-[[3-[[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1cccc(NC(=O)NC2N=C(c3ccccc3F)c3ccccc3N(CC(=O)N3CC4CCC(CC4)C3)C2=O)c1
InChIInChI=1S/C35H35FN6O6/c36-27-10-3-1-8-25(27)31-26-9-2-4-11-28(26)42(20-29(43)41-18-21-12-13-22(19-41)15-14-21)34(47)32(39-31)40-35(48)38-24-7-5-6-23(16-24)33(46)37-17-30(44)45/h1-11,16,21-22,32H,12-15,17-20H2,(H,37,46)(H,44,45)(H2,38,40,48)
InChIKeyBEFOHPVLRNGJMW-UHFFFAOYSA-N
XLogP3.62
TPSA160.51 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.70
LogP ≤ 53.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[[3-[[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[3-[[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]acetic acid
CID 67760730
3-[[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoic acid
CID 67687986
1-(3-acetylphenyl)-3-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]urea
CID 19081286
1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-bromophenyl)urea
CID 19081123
1-(3-aminophenyl)-3-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]urea
CID 19081129
1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(trifluoromethoxy)phenyl]urea
CID 67762107
1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(4-hydroxy-3-methylphenyl)urea
CID 67687964
1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(cyclopropylmethoxy)phenyl]urea
CID 67761408
1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2,3-dihydro-1H-inden-5-yl)urea
CID 19081151
1-[3-[[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamoylamino]phenyl]ethanesulfonic acid
CID 19081258
1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(2-methylsulfanylethoxy)phenyl]urea
CID 67762455
N-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-cyanobenzamide
CID 67762582

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]acetic acid?
The IUPAC name of 2-[[3-[[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]acetic acid (CID 67760728) is 2-[[3-[[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[3-[[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[3-[[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]acetic acid is O=C(O)CNC(=O)c1cccc(NC(=O)NC2N=C(c3ccccc3F)c3ccccc3N(CC(=O)N3CC4CCC(CC4)C3)C2=O)c1.
What is the InChIKey of 2-[[3-[[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]acetic acid?
The InChIKey is BEFOHPVLRNGJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35FN6O6/c36-27-10-3-1-8-25(27)31-26-9-2-4-11-28(26)42(20-29(43)41-18-21-12-13-22(19-41)15-14-21)34(47)32(39-31)40-35(48)38-24-7-5-6-23(16-24)33(46)37-17-30(44)45/h1-11,16,21-22,32H,12-15,17-20H2,(H,37,46)(H,44,45)(H2,38,40,48).
What are the key properties of 2-[[3-[[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]acetic acid?
2-[[3-[[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]acetic acid has a molecular weight of 654.70 g/mol, XLogP of 3.62, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamoylamino]benzoyl]amino]acetic acid is sourced from PubChem (CID 67760728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).