ethyl 3-[5-carbamimidoyl-2-[[1-(2-methylpropyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]carbamoyl]phenyl]propanoate

C26H31N5O5 — CID 70089247

IUPACethyl 3-[5-carbamimidoyl-2-[[1-(2-methylpropyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]carbamoyl]phenyl]propanoate
SMILES[H]/N=C(\N)c1ccc(C(=O)NN2CC(=O)N(CC(C)C)c3ccccc3C2=O)c(CCC(=O)OCC)c1
InChIInChI=1S/C26H31N5O5/c1-4-36-23(33)12-10-17-13-18(24(27)28)9-11-19(17)25(34)29-31-15-22(32)30(14-16(2)3)21-8-6-5-7-20(21)26(31)35/h5-9,11,13,16H,4,10,12,14-15H2,1-3H3,(H3,27,28)(H,29,34)
InChIKeyCYTDJOKGQQMMPJ-UHFFFAOYSA-N
MW493.56 g/mol
LogP2.26
Rot. Bonds9

About ethyl 3-[5-carbamimidoyl-2-[[1-(2-methylpropyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]carbamoyl]phenyl]propanoate

ethyl 3-[5-carbamimidoyl-2-[[1-(2-methylpropyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]carbamoyl]phenyl]propanoate (PubChem CID 70089247) has the molecular formula C26H31N5O5 and a molecular weight of 493.56 g/mol. Its IUPAC name is ethyl 3-[5-carbamimidoyl-2-[[1-(2-methylpropyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]carbamoyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[5-carbamimidoyl-2-[[1-(2-methylpropyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]carbamoyl]phenyl]propanoate
PubChem CID70089247
Molecular FormulaC26H31N5O5
Molecular Weight493.56 g/mol
Exact Mass493.23
IUPAC Nameethyl 3-[5-carbamimidoyl-2-[[1-(2-methylpropyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]carbamoyl]phenyl]propanoate
SMILES[H]/N=C(\N)c1ccc(C(=O)NN2CC(=O)N(CC(C)C)c3ccccc3C2=O)c(CCC(=O)OCC)c1
InChIInChI=1S/C26H31N5O5/c1-4-36-23(33)12-10-17-13-18(24(27)28)9-11-19(17)25(34)29-31-15-22(32)30(14-16(2)3)21-8-6-5-7-20(21)26(31)35/h5-9,11,13,16H,4,10,12,14-15H2,1-3H3,(H3,27,28)(H,29,34)
InChIKeyCYTDJOKGQQMMPJ-UHFFFAOYSA-N
XLogP2.26
TPSA145.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-carbamimidoyl-2-[[1-(2-methylpropyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]carbamoyl]phenyl]propanoate?
The IUPAC name of ethyl 3-[5-carbamimidoyl-2-[[1-(2-methylpropyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]carbamoyl]phenyl]propanoate (CID 70089247) is ethyl 3-[5-carbamimidoyl-2-[[1-(2-methylpropyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]carbamoyl]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[5-carbamimidoyl-2-[[1-(2-methylpropyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]carbamoyl]phenyl]propanoate?
The canonical SMILES for ethyl 3-[5-carbamimidoyl-2-[[1-(2-methylpropyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]carbamoyl]phenyl]propanoate is [H]/N=C(\N)c1ccc(C(=O)NN2CC(=O)N(CC(C)C)c3ccccc3C2=O)c(CCC(=O)OCC)c1.
What is the InChIKey of ethyl 3-[5-carbamimidoyl-2-[[1-(2-methylpropyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]carbamoyl]phenyl]propanoate?
The InChIKey is CYTDJOKGQQMMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O5/c1-4-36-23(33)12-10-17-13-18(24(27)28)9-11-19(17)25(34)29-31-15-22(32)30(14-16(2)3)21-8-6-5-7-20(21)26(31)35/h5-9,11,13,16H,4,10,12,14-15H2,1-3H3,(H3,27,28)(H,29,34).
What are the key properties of ethyl 3-[5-carbamimidoyl-2-[[1-(2-methylpropyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]carbamoyl]phenyl]propanoate?
ethyl 3-[5-carbamimidoyl-2-[[1-(2-methylpropyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]carbamoyl]phenyl]propanoate has a molecular weight of 493.56 g/mol, XLogP of 2.26, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-carbamimidoyl-2-[[1-(2-methylpropyl)-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]carbamoyl]phenyl]propanoate is sourced from PubChem (CID 70089247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).