methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoate;propan-2-yl (2R,3R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)benzoyl]amino]butanoate

C63H70N6O6+2 — CID 54492107

IUPACmethyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoate;propan-2-yl (2R,3R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)benzoyl]amino]butanoate
SMILES[H]/N=C(\C)c1cccc(C[C@@H](C(=O)OC(C)C)[C@@H](C)NC(=O)c2ccc(-c3cc[n+](C)cc3)cc2)c1.[H]/N=C(\C)c1cccc(C[C@@H](C(=O)OC)C(CCc2ccccc2)NC(=O)c2ccc(-c3ccc[n+](C)c3)cc2)c1
InChIInChI=1S/C34H35N3O3.C29H33N3O3/c1-24(35)29-12-7-11-26(21-29)22-31(34(39)40-3)32(19-14-25-9-5-4-6-10-25)36-33(38)28-17-15-27(16-18-28)30-13-8-20-37(2)23-30;1-19(2)35-29(34)27(18-22-7-6-8-26(17-22)20(3)30)21(4)31-28(33)25-11-9-23(10-12-25)24-13-15-32(5)16-14-24/h4-13,15-18,20-21,23,31-32,35H,14,19,22H2,1-3H3;6-17,19,21,27,30H,18H2,1-5H3/p+2/b35-24+;30-20+/t31-,32?;21-,27-/m11/s1
InChIKeyXWLNVHUDASCRQF-OJXZSLGQSA-P
MW1007.29 g/mol
LogP9.82
Rot. Bonds20

About methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoate;propan-2-yl (2R,3R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)benzoyl]amino]butanoate

methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoate;propan-2-yl (2R,3R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)benzoyl]amino]butanoate (PubChem CID 54492107) has the molecular formula C63H70N6O6+2 and a molecular weight of 1007.29 g/mol. Its IUPAC name is methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoate;propan-2-yl (2R,3R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)benzoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoate;propan-2-yl (2R,3R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)benzoyl]amino]butanoate
PubChem CID54492107
Molecular FormulaC63H70N6O6+2
Molecular Weight1007.29 g/mol
Exact Mass1006.53
IUPAC Namemethyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoate;propan-2-yl (2R,3R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)benzoyl]amino]butanoate
SMILES[H]/N=C(\C)c1cccc(C[C@@H](C(=O)OC(C)C)[C@@H](C)NC(=O)c2ccc(-c3cc[n+](C)cc3)cc2)c1.[H]/N=C(\C)c1cccc(C[C@@H](C(=O)OC)C(CCc2ccccc2)NC(=O)c2ccc(-c3ccc[n+](C)c3)cc2)c1
InChIInChI=1S/C34H35N3O3.C29H33N3O3/c1-24(35)29-12-7-11-26(21-29)22-31(34(39)40-3)32(19-14-25-9-5-4-6-10-25)36-33(38)28-17-15-27(16-18-28)30-13-8-20-37(2)23-30;1-19(2)35-29(34)27(18-22-7-6-8-26(17-22)20(3)30)21(4)31-28(33)25-11-9-23(10-12-25)24-13-15-32(5)16-14-24/h4-13,15-18,20-21,23,31-32,35H,14,19,22H2,1-3H3;6-17,19,21,27,30H,18H2,1-5H3/p+2/b35-24+;30-20+/t31-,32?;21-,27-/m11/s1
InChIKeyXWLNVHUDASCRQF-OJXZSLGQSA-P
XLogP9.82
TPSA166.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001007.29
LogP ≤ 59.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoate;propan-2-yl (2R,3R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)benzoyl]amino]butanoate with MolForge

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Related Compounds

Otamixaban
CID 5496659
(2R,3R)-2-(3-Carbamimidoyl-benzyl)-3-(4-pyridin-4-yl-benzoylamino)-butyric acid methyl ester
CID 10094219
(2R,3R)-2-(3-Carbamimidoyl-benzyl)-3-(4-pyridin-2-yl-benzoylamino)-butyric acid methyl ester
CID 44291046
methyl (2R,3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-2-yl)benzoyl]amino]butanoate
CID 44291050
Hydroxyethylamine-based inhibitor 17b
CID 6539273
3-{4-[(1R,2R)-3-(3-Carbamimidoyl-phenyl)-2-methoxycarbonyl-1-methyl-propylcarbamoyl]-phenyl}-1-methyl-pyridinium
CID 44291049
(1-Methylpiperidin-4-yl) 2-[4-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]phenyl]acetate
CID 71506616
2-{4-[(1R,2R)-3-(3-Carbamimidoyl-phenyl)-2-methoxycarbonyl-1-methyl-propylcarbamoyl]-phenyl}-1-methyl-pyridinium
CID 20707887
4-{4-[(1R,2R)-3-(3-Carbamimidoyl-phenyl)-2-methoxycarbonyl-1-methyl-propylcarbamoyl]-phenyl}-1-methyl-pyridinium
CID 44290569
(2R,3R)-2-(3-Carbamimidoyl-benzyl)-3-(4-pyridin-3-yl-benzoylamino)-butyric acid methyl ester
CID 44291034
Hydroxylethylamine scaffold 96
CID 6539340
methyl (2R,3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-3-yl)benzoyl]amino]butanoate
CID 44290560

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoate;propan-2-yl (2R,3R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)benzoyl]amino]butanoate?
The IUPAC name of methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoate;propan-2-yl (2R,3R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)benzoyl]amino]butanoate (CID 54492107) is methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoate;propan-2-yl (2R,3R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)benzoyl]amino]butanoate.
What is the SMILES notation for methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoate;propan-2-yl (2R,3R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)benzoyl]amino]butanoate?
The canonical SMILES for methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoate;propan-2-yl (2R,3R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)benzoyl]amino]butanoate is [H]/N=C(\C)c1cccc(C[C@@H](C(=O)OC(C)C)[C@@H](C)NC(=O)c2ccc(-c3cc[n+](C)cc3)cc2)c1.[H]/N=C(\C)c1cccc(C[C@@H](C(=O)OC)C(CCc2ccccc2)NC(=O)c2ccc(-c3ccc[n+](C)c3)cc2)c1.
What is the InChIKey of methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoate;propan-2-yl (2R,3R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)benzoyl]amino]butanoate?
The InChIKey is XWLNVHUDASCRQF-OJXZSLGQSA-P. The full InChI is InChI=1S/C34H35N3O3.C29H33N3O3/c1-24(35)29-12-7-11-26(21-29)22-31(34(39)40-3)32(19-14-25-9-5-4-6-10-25)36-33(38)28-17-15-27(16-18-28)30-13-8-20-37(2)23-30;1-19(2)35-29(34)27(18-22-7-6-8-26(17-22)20(3)30)21(4)31-28(33)25-11-9-23(10-12-25)24-13-15-32(5)16-14-24/h4-13,15-18,20-21,23,31-32,35H,14,19,22H2,1-3H3;6-17,19,21,27,30H,18H2,1-5H3/p+2/b35-24+;30-20+/t31-,32?;21-,27-/m11/s1.
What are the key properties of methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoate;propan-2-yl (2R,3R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)benzoyl]amino]butanoate?
methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoate;propan-2-yl (2R,3R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)benzoyl]amino]butanoate has a molecular weight of 1007.29 g/mol, XLogP of 9.82, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoate;propan-2-yl (2R,3R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-4-yl)benzoyl]amino]butanoate is sourced from PubChem (CID 54492107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).