methyl (2R)-2-[2-(1-carbamimidoylpiperidin-4-yl)ethyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-[3-(1-carbamimidoylpiperidin-4-yl)propyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-(2-cyclohexylethyl)-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-(3-cyclohexylpropyl)-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate

C130H158N14O12 — CID 91035690

IUPACmethyl (2R)-2-[2-(1-carbamimidoylpiperidin-4-yl)ethyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-[3-(1-carbamimidoylpiperidin-4-yl)propyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-(2-cyclohexylethyl)-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-(3-cyclohexylpropyl)-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate
SMILESCOC(=O)[C@H](CCC1CCCCC1)C(CCc1ccccc1)NC(=O)c1ccc(-c2cccnc2)cc1.COC(=O)[C@H](CCCC1CCCCC1)C(CCc1ccccc1)NC(=O)c1ccc(-c2cccnc2)cc1.[H]/N=C(\N)N1CCC(CCC[C@@H](C(=O)OC)C(CCc2ccccc2)NC(=O)c2ccc(-c3cccnc3)cc2)CC1.[H]/N=C(\N)N1CCC(CC[C@@H](C(=O)OC)C(CCc2ccccc2)NC(=O)c2ccc(-c3cccnc3)cc2)CC1
InChIInChI=1S/C33H41N5O3.C33H40N2O3.C32H39N5O3.C32H38N2O3/c1-41-32(40)29(11-5-9-25-18-21-38(22-19-25)33(34)35)30(17-12-24-7-3-2-4-8-24)37-31(39)27-15-13-26(14-16-27)28-10-6-20-36-23-28;1-38-33(37)30(16-8-14-25-10-4-2-5-11-25)31(22-17-26-12-6-3-7-13-26)35-32(36)28-20-18-27(19-21-28)29-15-9-23-34-24-29;1-40-31(39)28(15-9-24-17-20-37(21-18-24)32(33)34)29(16-10-23-6-3-2-4-7-23)36-30(38)26-13-11-25(12-14-26)27-8-5-19-35-22-27;1-37-32(36)29(20-14-24-9-4-2-5-10-24)30(21-15-25-11-6-3-7-12-25)34-31(35)27-18-16-26(17-19-27)28-13-8-22-33-23-28/h2-4,6-8,10,13-16,20,23,25,29-30H,5,9,11-12,17-19,21-22H2,1H3,(H3,34,35)(H,37,39);3,6-7,9,12-13,15,18-21,23-25,30-31H,2,4-5,8,10-11,14,16-17,22H2,1H3,(H,35,36);2-8,11-14,19,22,24,28-29H,9-10,15-18,20-21H2,1H3,(H3,33,34)(H,36,38);3,6-8,11-13,16-19,22-24,29-30H,2,4-5,9-10,14-15,20-21H2,1H3,(H,34,35)/t29-,30?;30-,31?;28-,29?;29-,30?/m1111/s1
InChIKeyIGJYUMYWGCIPEP-HYWOEOBRSA-N
MW2108.78 g/mol
LogP23.35
Rot. Bonds46

About methyl (2R)-2-[2-(1-carbamimidoylpiperidin-4-yl)ethyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-[3-(1-carbamimidoylpiperidin-4-yl)propyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-(2-cyclohexylethyl)-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-(3-cyclohexylpropyl)-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate

methyl (2R)-2-[2-(1-carbamimidoylpiperidin-4-yl)ethyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-[3-(1-carbamimidoylpiperidin-4-yl)propyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-(2-cyclohexylethyl)-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-(3-cyclohexylpropyl)-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate (PubChem CID 91035690) has the molecular formula C130H158N14O12 and a molecular weight of 2108.78 g/mol. Its IUPAC name is methyl (2R)-2-[2-(1-carbamimidoylpiperidin-4-yl)ethyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-[3-(1-carbamimidoylpiperidin-4-yl)propyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-(2-cyclohexylethyl)-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-(3-cyclohexylpropyl)-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[2-(1-carbamimidoylpiperidin-4-yl)ethyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-[3-(1-carbamimidoylpiperidin-4-yl)propyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-(2-cyclohexylethyl)-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-(3-cyclohexylpropyl)-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate
PubChem CID91035690
Molecular FormulaC130H158N14O12
Molecular Weight2108.78 g/mol
Exact Mass2107.22
IUPAC Namemethyl (2R)-2-[2-(1-carbamimidoylpiperidin-4-yl)ethyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-[3-(1-carbamimidoylpiperidin-4-yl)propyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-(2-cyclohexylethyl)-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-(3-cyclohexylpropyl)-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate
SMILESCOC(=O)[C@H](CCC1CCCCC1)C(CCc1ccccc1)NC(=O)c1ccc(-c2cccnc2)cc1.COC(=O)[C@H](CCCC1CCCCC1)C(CCc1ccccc1)NC(=O)c1ccc(-c2cccnc2)cc1.[H]/N=C(\N)N1CCC(CCC[C@@H](C(=O)OC)C(CCc2ccccc2)NC(=O)c2ccc(-c3cccnc3)cc2)CC1.[H]/N=C(\N)N1CCC(CC[C@@H](C(=O)OC)C(CCc2ccccc2)NC(=O)c2ccc(-c3cccnc3)cc2)CC1
InChIInChI=1S/C33H41N5O3.C33H40N2O3.C32H39N5O3.C32H38N2O3/c1-41-32(40)29(11-5-9-25-18-21-38(22-19-25)33(34)35)30(17-12-24-7-3-2-4-8-24)37-31(39)27-15-13-26(14-16-27)28-10-6-20-36-23-28;1-38-33(37)30(16-8-14-25-10-4-2-5-11-25)31(22-17-26-12-6-3-7-13-26)35-32(36)28-20-18-27(19-21-28)29-15-9-23-34-24-29;1-40-31(39)28(15-9-24-17-20-37(21-18-24)32(33)34)29(16-10-23-6-3-2-4-7-23)36-30(38)26-13-11-25(12-14-26)27-8-5-19-35-22-27;1-37-32(36)29(20-14-24-9-4-2-5-10-24)30(21-15-25-11-6-3-7-12-25)34-31(35)27-18-16-26(17-19-27)28-13-8-22-33-23-28/h2-4,6-8,10,13-16,20,23,25,29-30H,5,9,11-12,17-19,21-22H2,1H3,(H3,34,35)(H,37,39);3,6-7,9,12-13,15,18-21,23-25,30-31H,2,4-5,8,10-11,14,16-17,22H2,1H3,(H,35,36);2-8,11-14,19,22,24,28-29H,9-10,15-18,20-21H2,1H3,(H3,33,34)(H,36,38);3,6-8,11-13,16-19,22-24,29-30H,2,4-5,9-10,14-15,20-21H2,1H3,(H,34,35)/t29-,30?;30-,31?;28-,29?;29-,30?/m1111/s1
InChIKeyIGJYUMYWGCIPEP-HYWOEOBRSA-N
XLogP23.35
TPSA379.38 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds46
Heavy Atoms156
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002108.78
LogP ≤ 523.35
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl (2R)-2-[2-(1-carbamimidoylpiperidin-4-yl)ethyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-[3-(1-carbamimidoylpiperidin-4-yl)propyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-(2-cyclohexylethyl)-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-(3-cyclohexylpropyl)-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate with MolForge

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Related Compounds

bis(methyl (2R,3R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-2-yl)benzoyl]amino]butanoate);bis(2,2,2-trifluoroacetate)
CID 142643132
methyl 3-[[6-[[(S)-oxan-4-yl-[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]pyridine-3-carbonyl]amino]propanoate;methyl 3-[[6-[[(R)-oxan-4-yl-[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]pyridine-3-carbonyl]amino]propanoate
CID 157789290
Methyl 2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoate
CID 20708049
methyl (E)-2-[(3-carbamimidoylphenyl)methyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pent-4-enoate
CID 20708103
Methyl 2-[(3-carbamimidoylphenyl)methyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate
CID 20708104
methyl (E)-2-[(3-carbamimidoylphenyl)methyl]-5-phenyl-3-[(4-pyridin-4-ylbenzoyl)amino]pent-4-enoate
CID 20708105
Methyl 2-[(3-carbamimidoylphenyl)methyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pent-4-enoate
CID 53878551
methyl (2R)-2-[(3-carbamimidoylphenyl)methyl]-3-[[4-(1-methylpyridin-1-ium-3-yl)benzoyl]amino]-5-phenylpentanoate
CID 54166335
Methyl 2-[(3-carbamimidoylphenyl)methyl]-5-phenyl-3-[(4-pyridin-4-ylbenzoyl)amino]pent-4-enoate
CID 54226545
methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[(4-pyridin-3-ylbenzoyl)amino]butanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[(4-pyridin-4-ylbenzoyl)amino]butanoate
CID 54344038
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
methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[[4-(1-oxidopyridin-1-ium-3-yl)benzoyl]amino]butanoate;methyl (2R)-2-[(3-ethanimidoylphenyl)methyl]-3-[(4-pyridin-4-ylbenzoyl)amino]butanoate
CID 54501859

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[2-(1-carbamimidoylpiperidin-4-yl)ethyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-[3-(1-carbamimidoylpiperidin-4-yl)propyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-(2-cyclohexylethyl)-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-(3-cyclohexylpropyl)-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate?
The IUPAC name of methyl (2R)-2-[2-(1-carbamimidoylpiperidin-4-yl)ethyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-[3-(1-carbamimidoylpiperidin-4-yl)propyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-(2-cyclohexylethyl)-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-(3-cyclohexylpropyl)-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate (CID 91035690) is methyl (2R)-2-[2-(1-carbamimidoylpiperidin-4-yl)ethyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-[3-(1-carbamimidoylpiperidin-4-yl)propyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-(2-cyclohexylethyl)-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-(3-cyclohexylpropyl)-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate.
What is the SMILES notation for methyl (2R)-2-[2-(1-carbamimidoylpiperidin-4-yl)ethyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-[3-(1-carbamimidoylpiperidin-4-yl)propyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-(2-cyclohexylethyl)-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-(3-cyclohexylpropyl)-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate?
The canonical SMILES for methyl (2R)-2-[2-(1-carbamimidoylpiperidin-4-yl)ethyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-[3-(1-carbamimidoylpiperidin-4-yl)propyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-(2-cyclohexylethyl)-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-(3-cyclohexylpropyl)-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate is COC(=O)[C@H](CCC1CCCCC1)C(CCc1ccccc1)NC(=O)c1ccc(-c2cccnc2)cc1.COC(=O)[C@H](CCCC1CCCCC1)C(CCc1ccccc1)NC(=O)c1ccc(-c2cccnc2)cc1.[H]/N=C(\N)N1CCC(CCC[C@@H](C(=O)OC)C(CCc2ccccc2)NC(=O)c2ccc(-c3cccnc3)cc2)CC1.[H]/N=C(\N)N1CCC(CC[C@@H](C(=O)OC)C(CCc2ccccc2)NC(=O)c2ccc(-c3cccnc3)cc2)CC1.
What is the InChIKey of methyl (2R)-2-[2-(1-carbamimidoylpiperidin-4-yl)ethyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-[3-(1-carbamimidoylpiperidin-4-yl)propyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-(2-cyclohexylethyl)-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-(3-cyclohexylpropyl)-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate?
The InChIKey is IGJYUMYWGCIPEP-HYWOEOBRSA-N. The full InChI is InChI=1S/C33H41N5O3.C33H40N2O3.C32H39N5O3.C32H38N2O3/c1-41-32(40)29(11-5-9-25-18-21-38(22-19-25)33(34)35)30(17-12-24-7-3-2-4-8-24)37-31(39)27-15-13-26(14-16-27)28-10-6-20-36-23-28;1-38-33(37)30(16-8-14-25-10-4-2-5-11-25)31(22-17-26-12-6-3-7-13-26)35-32(36)28-20-18-27(19-21-28)29-15-9-23-34-24-29;1-40-31(39)28(15-9-24-17-20-37(21-18-24)32(33)34)29(16-10-23-6-3-2-4-7-23)36-30(38)26-13-11-25(12-14-26)27-8-5-19-35-22-27;1-37-32(36)29(20-14-24-9-4-2-5-10-24)30(21-15-25-11-6-3-7-12-25)34-31(35)27-18-16-26(17-19-27)28-13-8-22-33-23-28/h2-4,6-8,10,13-16,20,23,25,29-30H,5,9,11-12,17-19,21-22H2,1H3,(H3,34,35)(H,37,39);3,6-7,9,12-13,15,18-21,23-25,30-31H,2,4-5,8,10-11,14,16-17,22H2,1H3,(H,35,36);2-8,11-14,19,22,24,28-29H,9-10,15-18,20-21H2,1H3,(H3,33,34)(H,36,38);3,6-8,11-13,16-19,22-24,29-30H,2,4-5,9-10,14-15,20-21H2,1H3,(H,34,35)/t29-,30?;30-,31?;28-,29?;29-,30?/m1111/s1.
What are the key properties of methyl (2R)-2-[2-(1-carbamimidoylpiperidin-4-yl)ethyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-[3-(1-carbamimidoylpiperidin-4-yl)propyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-(2-cyclohexylethyl)-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-(3-cyclohexylpropyl)-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate?
methyl (2R)-2-[2-(1-carbamimidoylpiperidin-4-yl)ethyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-[3-(1-carbamimidoylpiperidin-4-yl)propyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-(2-cyclohexylethyl)-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-(3-cyclohexylpropyl)-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate has a molecular weight of 2108.78 g/mol, XLogP of 23.35, 46 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[2-(1-carbamimidoylpiperidin-4-yl)ethyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-[3-(1-carbamimidoylpiperidin-4-yl)propyl]-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-(2-cyclohexylethyl)-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate;methyl (2R)-2-(3-cyclohexylpropyl)-5-phenyl-3-[(4-pyridin-3-ylbenzoyl)amino]pentanoate is sourced from PubChem (CID 91035690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).