2-[4-methyl-3-oxo-8-[[4-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]phenyl]methylcarbamoyl]-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate

About 2-[4-methyl-3-oxo-8-[[4-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]phenyl]methylcarbamoyl]-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate

2-[4-methyl-3-oxo-8-[[4-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]phenyl]methylcarbamoyl]-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate (PubChem CID 22451769) has the molecular formula C29H28N5O6- and a molecular weight of 542.57 g/mol. Its IUPAC name is 2-[4-methyl-3-oxo-8-[[4-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]phenyl]methylcarbamoyl]-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate.

Molecular Properties

Compound Name	2-[4-methyl-3-oxo-8-[[4-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]phenyl]methylcarbamoyl]-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate
PubChem CID	22451769
Molecular Formula	C29H28N5O6-
Molecular Weight	542.57 g/mol
Exact Mass	542.20
IUPAC Name	2-[4-methyl-3-oxo-8-[[4-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]phenyl]methylcarbamoyl]-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate
SMILES	CN1Cc2ccc(C(=O)NCc3ccc(/C(N)=N\C(=O)OCc4ccccc4)cc3)cc2NC(CC(=O)[O-])C1=O
InChI	InChI=1S/C29H29N5O6/c1-34-16-22-12-11-21(13-23(22)32-24(28(34)38)14-25(35)36)27(37)31-15-18-7-9-20(10-8-18)26(30)33-29(39)40-17-19-5-3-2-4-6-19/h2-13,24,32H,14-17H2,1H3,(H,31,37)(H,35,36)(H2,30,33,39)/p-1
InChIKey	SHSXURBBTRKJGU-UHFFFAOYSA-M
XLogP	1.55
TPSA	166.25 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.57
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-3-oxo-8-[[4-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]phenyl]methylcarbamoyl]-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate?

The IUPAC name of 2-[4-methyl-3-oxo-8-[[4-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]phenyl]methylcarbamoyl]-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate (CID 22451769) is 2-[4-methyl-3-oxo-8-[[4-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]phenyl]methylcarbamoyl]-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate.

What is the SMILES notation for 2-[4-methyl-3-oxo-8-[[4-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]phenyl]methylcarbamoyl]-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate?

The canonical SMILES for 2-[4-methyl-3-oxo-8-[[4-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]phenyl]methylcarbamoyl]-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate is CN1Cc2ccc(C(=O)NCc3ccc(/C(N)=N\C(=O)OCc4ccccc4)cc3)cc2NC(CC(=O)[O-])C1=O.

What is the InChIKey of 2-[4-methyl-3-oxo-8-[[4-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]phenyl]methylcarbamoyl]-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate?

The InChIKey is SHSXURBBTRKJGU-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H29N5O6/c1-34-16-22-12-11-21(13-23(22)32-24(28(34)38)14-25(35)36)27(37)31-15-18-7-9-20(10-8-18)26(30)33-29(39)40-17-19-5-3-2-4-6-19/h2-13,24,32H,14-17H2,1H3,(H,31,37)(H,35,36)(H2,30,33,39)/p-1.

What are the key properties of 2-[4-methyl-3-oxo-8-[[4-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]phenyl]methylcarbamoyl]-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate?

2-[4-methyl-3-oxo-8-[[4-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]phenyl]methylcarbamoyl]-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate has a molecular weight of 542.57 g/mol, XLogP of 1.55, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-methyl-3-oxo-8-[[4-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]phenyl]methylcarbamoyl]-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate is sourced from PubChem (CID 22451769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).