(2R)-5-[(3R)-1-carbamimidoylpiperidin-3-yl]-N-(3-methylbutyl)-4-oxo-2-[[4-(2-phenylethynyl)phenyl]methyl]pentanamide;6,7-dimethyl-3-[[methyl-[3-methyl-2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]amino]butyl]amino]methyl]chromen-4-one;3-methylbutyl (2R)-5-[(3R)-1-carbamimidoylpiperidin-3-yl]-4-oxo-2-[[4-(2-phenylethynyl)phenyl]methyl]pentanoate

C97H117F3N10O7 — CID 158078501

IUPAC(2R)-5-[(3R)-1-carbamimidoylpiperidin-3-yl]-N-(3-methylbutyl)-4-oxo-2-[[4-(2-phenylethynyl)phenyl]methyl]pentanamide;6,7-dimethyl-3-[[methyl-[3-methyl-2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]amino]butyl]amino]methyl]chromen-4-one;3-methylbutyl (2R)-5-[(3R)-1-carbamimidoylpiperidin-3-yl]-4-oxo-2-[[4-(2-phenylethynyl)phenyl]methyl]pentanoate
SMILESCc1cc2occ(CN(C)CC(C(C)C)N(C)Cc3cn(-c4cccc(C(F)(F)F)c4)c4ccccc34)c(=O)c2cc1C.[H]/N=C(\N)N1CCC[C@H](CC(=O)C[C@@H](Cc2ccc(C#Cc3ccccc3)cc2)C(=O)NCCC(C)C)C1.[H]/N=C(\N)N1CCC[C@H](CC(=O)C[C@@H](Cc2ccc(C#Cc3ccccc3)cc2)C(=O)OCCC(C)C)C1
InChIInChI=1S/C35H38F3N3O2.C31H40N4O2.C31H39N3O3/c1-22(2)32(20-39(5)17-26-21-43-33-15-24(4)23(3)14-30(33)34(26)42)40(6)18-25-19-41(31-13-8-7-12-29(25)31)28-11-9-10-27(16-28)35(36,37)38;1-23(2)16-17-34-30(37)28(21-29(36)20-27-9-6-18-35(22-27)31(32)33)19-26-14-12-25(13-15-26)11-10-24-7-4-3-5-8-24;1-23(2)16-18-37-30(36)28(21-29(35)20-27-9-6-17-34(22-27)31(32)33)19-26-14-12-25(13-15-26)11-10-24-7-4-3-5-8-24/h7-16,19,21-22,32H,17-18,20H2,1-6H3;3-5,7-8,12-15,23,27-28H,6,9,16-22H2,1-2H3,(H3,32,33)(H,34,37);3-5,7-8,12-15,23,27-28H,6,9,16-22H2,1-2H3,(H3,32,33)/t;2*27-,28-/m.11/s1
InChIKeyFMQVLYYNPNVPNM-SUQMSKSZSA-N
MW1592.06 g/mol
LogP17.11
Rot. Bonds29

About (2R)-5-[(3R)-1-carbamimidoylpiperidin-3-yl]-N-(3-methylbutyl)-4-oxo-2-[[4-(2-phenylethynyl)phenyl]methyl]pentanamide;6,7-dimethyl-3-[[methyl-[3-methyl-2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]amino]butyl]amino]methyl]chromen-4-one;3-methylbutyl (2R)-5-[(3R)-1-carbamimidoylpiperidin-3-yl]-4-oxo-2-[[4-(2-phenylethynyl)phenyl]methyl]pentanoate

(2R)-5-[(3R)-1-carbamimidoylpiperidin-3-yl]-N-(3-methylbutyl)-4-oxo-2-[[4-(2-phenylethynyl)phenyl]methyl]pentanamide;6,7-dimethyl-3-[[methyl-[3-methyl-2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]amino]butyl]amino]methyl]chromen-4-one;3-methylbutyl (2R)-5-[(3R)-1-carbamimidoylpiperidin-3-yl]-4-oxo-2-[[4-(2-phenylethynyl)phenyl]methyl]pentanoate (PubChem CID 158078501) has the molecular formula C97H117F3N10O7 and a molecular weight of 1592.06 g/mol. Its IUPAC name is (2R)-5-[(3R)-1-carbamimidoylpiperidin-3-yl]-N-(3-methylbutyl)-4-oxo-2-[[4-(2-phenylethynyl)phenyl]methyl]pentanamide;6,7-dimethyl-3-[[methyl-[3-methyl-2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]amino]butyl]amino]methyl]chromen-4-one;3-methylbutyl (2R)-5-[(3R)-1-carbamimidoylpiperidin-3-yl]-4-oxo-2-[[4-(2-phenylethynyl)phenyl]methyl]pentanoate.

Molecular Properties

Compound Name(2R)-5-[(3R)-1-carbamimidoylpiperidin-3-yl]-N-(3-methylbutyl)-4-oxo-2-[[4-(2-phenylethynyl)phenyl]methyl]pentanamide;6,7-dimethyl-3-[[methyl-[3-methyl-2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]amino]butyl]amino]methyl]chromen-4-one;3-methylbutyl (2R)-5-[(3R)-1-carbamimidoylpiperidin-3-yl]-4-oxo-2-[[4-(2-phenylethynyl)phenyl]methyl]pentanoate
PubChem CID158078501
Molecular FormulaC97H117F3N10O7
Molecular Weight1592.06 g/mol
Exact Mass1590.91
IUPAC Name(2R)-5-[(3R)-1-carbamimidoylpiperidin-3-yl]-N-(3-methylbutyl)-4-oxo-2-[[4-(2-phenylethynyl)phenyl]methyl]pentanamide;6,7-dimethyl-3-[[methyl-[3-methyl-2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]amino]butyl]amino]methyl]chromen-4-one;3-methylbutyl (2R)-5-[(3R)-1-carbamimidoylpiperidin-3-yl]-4-oxo-2-[[4-(2-phenylethynyl)phenyl]methyl]pentanoate
SMILESCc1cc2occ(CN(C)CC(C(C)C)N(C)Cc3cn(-c4cccc(C(F)(F)F)c4)c4ccccc34)c(=O)c2cc1C.[H]/N=C(\N)N1CCC[C@H](CC(=O)C[C@@H](Cc2ccc(C#Cc3ccccc3)cc2)C(=O)NCCC(C)C)C1.[H]/N=C(\N)N1CCC[C@H](CC(=O)C[C@@H](Cc2ccc(C#Cc3ccccc3)cc2)C(=O)OCCC(C)C)C1
InChIInChI=1S/C35H38F3N3O2.C31H40N4O2.C31H39N3O3/c1-22(2)32(20-39(5)17-26-21-43-33-15-24(4)23(3)14-30(33)34(26)42)40(6)18-25-19-41(31-13-8-7-12-29(25)31)28-11-9-10-27(16-28)35(36,37)38;1-23(2)16-17-34-30(37)28(21-29(36)20-27-9-6-18-35(22-27)31(32)33)19-26-14-12-25(13-15-26)11-10-24-7-4-3-5-8-24;1-23(2)16-18-37-30(36)28(21-29(35)20-27-9-6-17-34(22-27)31(32)33)19-26-14-12-25(13-15-26)11-10-24-7-4-3-5-8-24/h7-16,19,21-22,32H,17-18,20H2,1-6H3;3-5,7-8,12-15,23,27-28H,6,9,16-22H2,1-2H3,(H3,32,33)(H,34,37);3-5,7-8,12-15,23,27-28H,6,9,16-22H2,1-2H3,(H3,32,33)/t;2*27-,28-/m.11/s1
InChIKeyFMQVLYYNPNVPNM-SUQMSKSZSA-N
XLogP17.11
TPSA237.38 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds29
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001592.06
LogP ≤ 517.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2R)-5-[(3R)-1-carbamimidoylpiperidin-3-yl]-N-(3-methylbutyl)-4-oxo-2-[[4-(2-phenylethynyl)phenyl]methyl]pentanamide;6,7-dimethyl-3-[[methyl-[3-methyl-2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]amino]butyl]amino]methyl]chromen-4-one;3-methylbutyl (2R)-5-[(3R)-1-carbamimidoylpiperidin-3-yl]-4-oxo-2-[[4-(2-phenylethynyl)phenyl]methyl]pentanoate with MolForge

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Related Compounds

3-(4-(1-(3-Trifluoromethylphenyl)-1H-indole-3-ylmethyl)-1-piperazinylmethyl)-6,7-dimethyl-4H-1-benzopyran-4-one
CID 25118615
6,7-Dimethyl-3-[4-[1-[3-(trifluoromethyl)phenyl]indole-3-carbonyl]piperazine-1-carbonyl]chromen-4-one
CID 127039090
6,7-Dimethyl-3-[[2-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methylamino]ethylamino]methyl]chromen-4-one
CID 171343911
(6,7-Dimethyl-4-oxochromen-3-yl)methyl-methyl-[2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]azaniumyl]ethyl]azanium
CID 78224690
N-[2-[(6,7-dimethyl-4-oxochromene-3-carbonyl)-methylamino]ethyl]-N-methyl-1-[3-(trifluoromethyl)phenyl]indole-3-carboxamide
CID 127038749
6,7-Dimethyl-3-[[4-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]piperazin-1-yl]methyl]chromen-4-one;dihydrochloride
CID 25118614
6,7-Dimethyl-3-[[1-[1-[1-[3-(trifluoromethyl)phenyl]indol-3-yl]ethylamino]propan-2-ylamino]methyl]chromen-4-one
CID 89407704
6,7-Dimethyl-3-[[methyl-[3-methyl-2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]amino]butyl]amino]methyl]chromen-4-one
CID 89727420
6,7-Dimethyl-3-[[methyl-[2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]amino]propyl]amino]methyl]chromen-4-one
CID 89728627
6,7-Dimethyl-3-[[methyl-[2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]amino]butyl]amino]methyl]chromen-4-one
CID 90247351
6,7-Dimethyl-3-[[1-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]amino]propan-2-ylamino]methyl]chromen-4-one
CID 91573936
3-[[2-[[1H-indol-3-yl-[3-(trifluoromethyl)phenyl]methyl]-methylamino]ethyl-methylamino]methyl]-6,7-dimethylchromen-4-one
CID 130215723

Frequently Asked Questions

What is the IUPAC name of (2R)-5-[(3R)-1-carbamimidoylpiperidin-3-yl]-N-(3-methylbutyl)-4-oxo-2-[[4-(2-phenylethynyl)phenyl]methyl]pentanamide;6,7-dimethyl-3-[[methyl-[3-methyl-2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]amino]butyl]amino]methyl]chromen-4-one;3-methylbutyl (2R)-5-[(3R)-1-carbamimidoylpiperidin-3-yl]-4-oxo-2-[[4-(2-phenylethynyl)phenyl]methyl]pentanoate?
The IUPAC name of (2R)-5-[(3R)-1-carbamimidoylpiperidin-3-yl]-N-(3-methylbutyl)-4-oxo-2-[[4-(2-phenylethynyl)phenyl]methyl]pentanamide;6,7-dimethyl-3-[[methyl-[3-methyl-2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]amino]butyl]amino]methyl]chromen-4-one;3-methylbutyl (2R)-5-[(3R)-1-carbamimidoylpiperidin-3-yl]-4-oxo-2-[[4-(2-phenylethynyl)phenyl]methyl]pentanoate (CID 158078501) is (2R)-5-[(3R)-1-carbamimidoylpiperidin-3-yl]-N-(3-methylbutyl)-4-oxo-2-[[4-(2-phenylethynyl)phenyl]methyl]pentanamide;6,7-dimethyl-3-[[methyl-[3-methyl-2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]amino]butyl]amino]methyl]chromen-4-one;3-methylbutyl (2R)-5-[(3R)-1-carbamimidoylpiperidin-3-yl]-4-oxo-2-[[4-(2-phenylethynyl)phenyl]methyl]pentanoate.
What is the SMILES notation for (2R)-5-[(3R)-1-carbamimidoylpiperidin-3-yl]-N-(3-methylbutyl)-4-oxo-2-[[4-(2-phenylethynyl)phenyl]methyl]pentanamide;6,7-dimethyl-3-[[methyl-[3-methyl-2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]amino]butyl]amino]methyl]chromen-4-one;3-methylbutyl (2R)-5-[(3R)-1-carbamimidoylpiperidin-3-yl]-4-oxo-2-[[4-(2-phenylethynyl)phenyl]methyl]pentanoate?
The canonical SMILES for (2R)-5-[(3R)-1-carbamimidoylpiperidin-3-yl]-N-(3-methylbutyl)-4-oxo-2-[[4-(2-phenylethynyl)phenyl]methyl]pentanamide;6,7-dimethyl-3-[[methyl-[3-methyl-2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]amino]butyl]amino]methyl]chromen-4-one;3-methylbutyl (2R)-5-[(3R)-1-carbamimidoylpiperidin-3-yl]-4-oxo-2-[[4-(2-phenylethynyl)phenyl]methyl]pentanoate is Cc1cc2occ(CN(C)CC(C(C)C)N(C)Cc3cn(-c4cccc(C(F)(F)F)c4)c4ccccc34)c(=O)c2cc1C.[H]/N=C(\N)N1CCC[C@H](CC(=O)C[C@@H](Cc2ccc(C#Cc3ccccc3)cc2)C(=O)NCCC(C)C)C1.[H]/N=C(\N)N1CCC[C@H](CC(=O)C[C@@H](Cc2ccc(C#Cc3ccccc3)cc2)C(=O)OCCC(C)C)C1.
What is the InChIKey of (2R)-5-[(3R)-1-carbamimidoylpiperidin-3-yl]-N-(3-methylbutyl)-4-oxo-2-[[4-(2-phenylethynyl)phenyl]methyl]pentanamide;6,7-dimethyl-3-[[methyl-[3-methyl-2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]amino]butyl]amino]methyl]chromen-4-one;3-methylbutyl (2R)-5-[(3R)-1-carbamimidoylpiperidin-3-yl]-4-oxo-2-[[4-(2-phenylethynyl)phenyl]methyl]pentanoate?
The InChIKey is FMQVLYYNPNVPNM-SUQMSKSZSA-N. The full InChI is InChI=1S/C35H38F3N3O2.C31H40N4O2.C31H39N3O3/c1-22(2)32(20-39(5)17-26-21-43-33-15-24(4)23(3)14-30(33)34(26)42)40(6)18-25-19-41(31-13-8-7-12-29(25)31)28-11-9-10-27(16-28)35(36,37)38;1-23(2)16-17-34-30(37)28(21-29(36)20-27-9-6-18-35(22-27)31(32)33)19-26-14-12-25(13-15-26)11-10-24-7-4-3-5-8-24;1-23(2)16-18-37-30(36)28(21-29(35)20-27-9-6-17-34(22-27)31(32)33)19-26-14-12-25(13-15-26)11-10-24-7-4-3-5-8-24/h7-16,19,21-22,32H,17-18,20H2,1-6H3;3-5,7-8,12-15,23,27-28H,6,9,16-22H2,1-2H3,(H3,32,33)(H,34,37);3-5,7-8,12-15,23,27-28H,6,9,16-22H2,1-2H3,(H3,32,33)/t;2*27-,28-/m.11/s1.
What are the key properties of (2R)-5-[(3R)-1-carbamimidoylpiperidin-3-yl]-N-(3-methylbutyl)-4-oxo-2-[[4-(2-phenylethynyl)phenyl]methyl]pentanamide;6,7-dimethyl-3-[[methyl-[3-methyl-2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]amino]butyl]amino]methyl]chromen-4-one;3-methylbutyl (2R)-5-[(3R)-1-carbamimidoylpiperidin-3-yl]-4-oxo-2-[[4-(2-phenylethynyl)phenyl]methyl]pentanoate?
(2R)-5-[(3R)-1-carbamimidoylpiperidin-3-yl]-N-(3-methylbutyl)-4-oxo-2-[[4-(2-phenylethynyl)phenyl]methyl]pentanamide;6,7-dimethyl-3-[[methyl-[3-methyl-2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]amino]butyl]amino]methyl]chromen-4-one;3-methylbutyl (2R)-5-[(3R)-1-carbamimidoylpiperidin-3-yl]-4-oxo-2-[[4-(2-phenylethynyl)phenyl]methyl]pentanoate has a molecular weight of 1592.06 g/mol, XLogP of 17.11, 29 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-[(3R)-1-carbamimidoylpiperidin-3-yl]-N-(3-methylbutyl)-4-oxo-2-[[4-(2-phenylethynyl)phenyl]methyl]pentanamide;6,7-dimethyl-3-[[methyl-[3-methyl-2-[methyl-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]amino]butyl]amino]methyl]chromen-4-one;3-methylbutyl (2R)-5-[(3R)-1-carbamimidoylpiperidin-3-yl]-4-oxo-2-[[4-(2-phenylethynyl)phenyl]methyl]pentanoate is sourced from PubChem (CID 158078501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).