2-[(2R)-8-[[4-(aminomethyl)phenyl]methylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid

C28H30N4O4 — CID 57294253

IUPAC2-[(2R)-8-[[4-(aminomethyl)phenyl]methylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
SMILESNCc1ccc(CNC(=O)c2ccc3c(c2)N[C@H](CC(=O)O)C(=O)N(CCc2ccccc2)C3)cc1
InChIInChI=1S/C28H30N4O4/c29-16-20-6-8-21(9-7-20)17-30-27(35)22-10-11-23-18-32(13-12-19-4-2-1-3-5-19)28(36)25(15-26(33)34)31-24(23)14-22/h1-11,14,25,31H,12-13,15-18,29H2,(H,30,35)(H,33,34)/t25-/m1/s1
InChIKeyJKAJFYVJJLOHRE-RUZDIDTESA-N
MW486.57 g/mol
LogP2.92
Rot. Bonds9

About 2-[(2R)-8-[[4-(aminomethyl)phenyl]methylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid

2-[(2R)-8-[[4-(aminomethyl)phenyl]methylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid (PubChem CID 57294253) has the molecular formula C28H30N4O4 and a molecular weight of 486.57 g/mol. Its IUPAC name is 2-[(2R)-8-[[4-(aminomethyl)phenyl]methylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R)-8-[[4-(aminomethyl)phenyl]methylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
PubChem CID57294253
Molecular FormulaC28H30N4O4
Molecular Weight486.57 g/mol
Exact Mass486.23
IUPAC Name2-[(2R)-8-[[4-(aminomethyl)phenyl]methylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
SMILESNCc1ccc(CNC(=O)c2ccc3c(c2)N[C@H](CC(=O)O)C(=O)N(CCc2ccccc2)C3)cc1
InChIInChI=1S/C28H30N4O4/c29-16-20-6-8-21(9-7-20)17-30-27(35)22-10-11-23-18-32(13-12-19-4-2-1-3-5-19)28(36)25(15-26(33)34)31-24(23)14-22/h1-11,14,25,31H,12-13,15-18,29H2,(H,30,35)(H,33,34)/t25-/m1/s1
InChIKeyJKAJFYVJJLOHRE-RUZDIDTESA-N
XLogP2.92
TPSA124.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 52.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-8-[[4-(aminomethyl)phenyl]methylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
The IUPAC name of 2-[(2R)-8-[[4-(aminomethyl)phenyl]methylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid (CID 57294253) is 2-[(2R)-8-[[4-(aminomethyl)phenyl]methylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2R)-8-[[4-(aminomethyl)phenyl]methylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
The canonical SMILES for 2-[(2R)-8-[[4-(aminomethyl)phenyl]methylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid is NCc1ccc(CNC(=O)c2ccc3c(c2)N[C@H](CC(=O)O)C(=O)N(CCc2ccccc2)C3)cc1.
What is the InChIKey of 2-[(2R)-8-[[4-(aminomethyl)phenyl]methylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
The InChIKey is JKAJFYVJJLOHRE-RUZDIDTESA-N. The full InChI is InChI=1S/C28H30N4O4/c29-16-20-6-8-21(9-7-20)17-30-27(35)22-10-11-23-18-32(13-12-19-4-2-1-3-5-19)28(36)25(15-26(33)34)31-24(23)14-22/h1-11,14,25,31H,12-13,15-18,29H2,(H,30,35)(H,33,34)/t25-/m1/s1.
What are the key properties of 2-[(2R)-8-[[4-(aminomethyl)phenyl]methylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid?
2-[(2R)-8-[[4-(aminomethyl)phenyl]methylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid has a molecular weight of 486.57 g/mol, XLogP of 2.92, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-8-[[4-(aminomethyl)phenyl]methylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid is sourced from PubChem (CID 57294253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).