ethyl 2-[[(2R)-2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]acetate

C28H37N7O3 — CID 139958641

IUPACethyl 2-[[(2R)-2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]acetate
SMILES[H]/N=C(\N)c1ccc(NCc2nc3cc([C@@](C)(NCC(=O)OCC)C(=O)N4CCC[C@H]4C)ccc3n2C)cc1
InChIInChI=1S/C28H37N7O3/c1-5-38-25(36)17-32-28(3,27(37)35-14-6-7-18(35)2)20-10-13-23-22(15-20)33-24(34(23)4)16-31-21-11-8-19(9-12-21)26(29)30/h8-13,15,18,31-32H,5-7,14,16-17H2,1-4H3,(H3,29,30)/t18-,28-/m1/s1
InChIKeyMYDBCDNEJLGNPH-KWMCUTETSA-N
MW519.65 g/mol
LogP2.85
Rot. Bonds10

About ethyl 2-[[(2R)-2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]acetate

ethyl 2-[[(2R)-2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]acetate (PubChem CID 139958641) has the molecular formula C28H37N7O3 and a molecular weight of 519.65 g/mol. Its IUPAC name is ethyl 2-[[(2R)-2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(2R)-2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]acetate
PubChem CID139958641
Molecular FormulaC28H37N7O3
Molecular Weight519.65 g/mol
Exact Mass519.30
IUPAC Nameethyl 2-[[(2R)-2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]acetate
SMILES[H]/N=C(\N)c1ccc(NCc2nc3cc([C@@](C)(NCC(=O)OCC)C(=O)N4CCC[C@H]4C)ccc3n2C)cc1
InChIInChI=1S/C28H37N7O3/c1-5-38-25(36)17-32-28(3,27(37)35-14-6-7-18(35)2)20-10-13-23-22(15-20)33-24(34(23)4)16-31-21-11-8-19(9-12-21)26(29)30/h8-13,15,18,31-32H,5-7,14,16-17H2,1-4H3,(H3,29,30)/t18-,28-/m1/s1
InChIKeyMYDBCDNEJLGNPH-KWMCUTETSA-N
XLogP2.85
TPSA138.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.65
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 2-[[(2R)-2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]acetate?
The IUPAC name of ethyl 2-[[(2R)-2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]acetate (CID 139958641) is ethyl 2-[[(2R)-2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(2R)-2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]acetate?
The canonical SMILES for ethyl 2-[[(2R)-2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]acetate is [H]/N=C(\N)c1ccc(NCc2nc3cc([C@@](C)(NCC(=O)OCC)C(=O)N4CCC[C@H]4C)ccc3n2C)cc1.
What is the InChIKey of ethyl 2-[[(2R)-2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]acetate?
The InChIKey is MYDBCDNEJLGNPH-KWMCUTETSA-N. The full InChI is InChI=1S/C28H37N7O3/c1-5-38-25(36)17-32-28(3,27(37)35-14-6-7-18(35)2)20-10-13-23-22(15-20)33-24(34(23)4)16-31-21-11-8-19(9-12-21)26(29)30/h8-13,15,18,31-32H,5-7,14,16-17H2,1-4H3,(H3,29,30)/t18-,28-/m1/s1.
What are the key properties of ethyl 2-[[(2R)-2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]acetate?
ethyl 2-[[(2R)-2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]acetate has a molecular weight of 519.65 g/mol, XLogP of 2.85, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2R)-2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]amino]acetate is sourced from PubChem (CID 139958641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).