benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]carbamoyl]benzoate

C39H42N6O6 — CID 18685328

IUPACbenzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]carbamoyl]benzoate
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2nc(C)ccc2-c2ccc(C(=O)N[C@@H](CC(C)C)C(=O)N3CCOCC3)cc2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C39H42N6O6/c1-24(2)21-33(38(48)45-17-19-50-20-18-45)44-36(46)28-12-16-30(32(22-28)39(49)51-23-26-7-5-4-6-8-26)31-15-9-25(3)42-34(31)37(47)43-29-13-10-27(11-14-29)35(40)41/h4-16,22,24,33H,17-21,23H2,1-3H3,(H3,40,41)(H,43,47)(H,44,46)/t33-/m0/s1
InChIKeyVKKRUJIBKNWVAM-XIFFEERXSA-N
MW690.80 g/mol
LogP4.95
Rot. Bonds12

About benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]carbamoyl]benzoate

benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]carbamoyl]benzoate (PubChem CID 18685328) has the molecular formula C39H42N6O6 and a molecular weight of 690.80 g/mol. Its IUPAC name is benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]carbamoyl]benzoate.

Molecular Properties

Compound Namebenzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]carbamoyl]benzoate
PubChem CID18685328
Molecular FormulaC39H42N6O6
Molecular Weight690.80 g/mol
Exact Mass690.32
IUPAC Namebenzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]carbamoyl]benzoate
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2nc(C)ccc2-c2ccc(C(=O)N[C@@H](CC(C)C)C(=O)N3CCOCC3)cc2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C39H42N6O6/c1-24(2)21-33(38(48)45-17-19-50-20-18-45)44-36(46)28-12-16-30(32(22-28)39(49)51-23-26-7-5-4-6-8-26)31-15-9-25(3)42-34(31)37(47)43-29-13-10-27(11-14-29)35(40)41/h4-16,22,24,33H,17-21,23H2,1-3H3,(H3,40,41)(H,43,47)(H,44,46)/t33-/m0/s1
InChIKeyVKKRUJIBKNWVAM-XIFFEERXSA-N
XLogP4.95
TPSA176.80 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500690.80
LogP ≤ 54.95
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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Related Compounds

2-{2-[(4-Carbamimidoylphenyl)carbamoyl]-6-Methoxypyridin-3-Yl}-5-{[(2s)-1-Hydroxy-3,3-Dimethylbutan-2-Yl]carbamoyl}benzoic Acid
CID 6102731
2-[2-[(4-Carbamimidoylphenyl)carbamoyl]-6-methoxy-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid
CID 10185526
2-[2-[[4-(diaminomethyl)phenyl]carbamoyl]-6-methoxy-3-pyridinyl]-5-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]benzoic acid
CID 78225538
Benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methoxypyridin-3-yl]-5-(2,2,2-trifluoroethylcarbamoyl)benzoate
CID 9960429
Benzyl 2-[2-[(4-carbamimidoyl-3-fluorophenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoate
CID 22626164
2-[2-[(4-Carbamimidoyl-3-fluorophenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid
CID 22626407
3-[(2S)-3-amino-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methoxy]butan-2-yl]-6-methyl-4-N,4-N-dipropylpyridine-2,4-dicarboxamide
CID 142873880
Ethyl 6-[3-fluoro-10-[6-(propylcarbamoyl)-2-pyridinyl]-3,4-dihydroanthracen-9-yl]pyridine-2-carboximidate
CID 164171194
Ethyl 4-[[1-[[4-(1-cyclohexylethylcarbamoyl)-2-phenylquinolin-3-yl]methyl]piperidine-4-carbonyl]amino]benzoate
CID 9852482
(5S,15S)-5,15-dibenzyl-3,17-dioxa-6,14,23,24-tetrazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaene-2,7,13,18-tetrone
CID 11114449
10,17-Bis(dimethylamino)-6,21-dioxa-3,24,30-triazatetracyclo[24.3.1.08,13.014,19]triaconta-1(30),8(13),9,11,14(19),15,17,26,28-nonaene-2,7,20,25-tetrone
CID 101350875
benzyl 6-[[(1R)-1-naphthalen-2-ylethyl]carbamoyl]pyridine-2-carboxylate
CID 139044292

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]carbamoyl]benzoate?
The IUPAC name of benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]carbamoyl]benzoate (CID 18685328) is benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]carbamoyl]benzoate.
What is the SMILES notation for benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]carbamoyl]benzoate?
The canonical SMILES for benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]carbamoyl]benzoate is [H]/N=C(\N)c1ccc(NC(=O)c2nc(C)ccc2-c2ccc(C(=O)N[C@@H](CC(C)C)C(=O)N3CCOCC3)cc2C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]carbamoyl]benzoate?
The InChIKey is VKKRUJIBKNWVAM-XIFFEERXSA-N. The full InChI is InChI=1S/C39H42N6O6/c1-24(2)21-33(38(48)45-17-19-50-20-18-45)44-36(46)28-12-16-30(32(22-28)39(49)51-23-26-7-5-4-6-8-26)31-15-9-25(3)42-34(31)37(47)43-29-13-10-27(11-14-29)35(40)41/h4-16,22,24,33H,17-21,23H2,1-3H3,(H3,40,41)(H,43,47)(H,44,46)/t33-/m0/s1.
What are the key properties of benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]carbamoyl]benzoate?
benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]carbamoyl]benzoate has a molecular weight of 690.80 g/mol, XLogP of 4.95, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[2-[(4-carbamimidoylphenyl)carbamoyl]-6-methyl-3-pyridinyl]-5-[[(2S)-4-methyl-1-morpholin-4-yl-1-oxopentan-2-yl]carbamoyl]benzoate is sourced from PubChem (CID 18685328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).