2-[[(3S)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carbonyl]amino]pentanoyl]amino]acetic acid;2-[[(3S)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]pentanoyl]amino]acetic acid;methyl 2-[[(2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carbonyl]amino]-4-methylpentanoyl]-methylamino]acetate

C87H128N12O18 — CID 158505288

IUPAC2-[[(3S)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carbonyl]amino]pentanoyl]amino]acetic acid;2-[[(3S)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]pentanoyl]amino]acetic acid;methyl 2-[[(2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carbonyl]amino]-4-methylpentanoyl]-methylamino]acetate
SMILESCCC(CC)Cn1nc(C(=O)N[C@@H](CC(C)C)C(=O)N(C)CC(=O)OC)cc1-c1c(OC)cccc1OC.COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCC2CCCCC2)CC(=O)NCC(=O)O)nn1C(C)C(C)C.COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCC2CCCCC2)CC(=O)NCC(=O)O)nn1CC(C)C
InChIInChI=1S/C30H44N4O6.C29H42N4O6.C28H42N4O6/c1-19(2)20(3)34-24(29-25(39-4)12-9-13-26(29)40-5)17-23(33-34)30(38)32-22(16-27(35)31-18-28(36)37)15-14-21-10-7-6-8-11-21;1-19(2)18-33-23(28-24(38-3)11-8-12-25(28)39-4)16-22(32-33)29(37)31-21(15-26(34)30-17-27(35)36)14-13-20-9-6-5-7-10-20;1-9-19(10-2)16-32-22(26-23(36-6)12-11-13-24(26)37-7)15-20(30-32)27(34)29-21(14-18(3)4)28(35)31(5)17-25(33)38-8/h9,12-13,17,19-22H,6-8,10-11,14-16,18H2,1-5H3,(H,31,35)(H,32,38)(H,36,37);8,11-12,16,19-21H,5-7,9-10,13-15,17-18H2,1-4H3,(H,30,34)(H,31,37)(H,35,36);11-13,15,18-19,21H,9-10,14,16-17H2,1-8H3,(H,29,34)/t20?,22-;2*21-/m000/s1
InChIKeyHKJVOFABUPAPEQ-XQYGXPOJSA-N
MW1630.05 g/mol
LogP12.89
Rot. Bonds42

About 2-[[(3S)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carbonyl]amino]pentanoyl]amino]acetic acid;2-[[(3S)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]pentanoyl]amino]acetic acid;methyl 2-[[(2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carbonyl]amino]-4-methylpentanoyl]-methylamino]acetate

2-[[(3S)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carbonyl]amino]pentanoyl]amino]acetic acid;2-[[(3S)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]pentanoyl]amino]acetic acid;methyl 2-[[(2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carbonyl]amino]-4-methylpentanoyl]-methylamino]acetate (PubChem CID 158505288) has the molecular formula C87H128N12O18 and a molecular weight of 1630.05 g/mol. Its IUPAC name is 2-[[(3S)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carbonyl]amino]pentanoyl]amino]acetic acid;2-[[(3S)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]pentanoyl]amino]acetic acid;methyl 2-[[(2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carbonyl]amino]-4-methylpentanoyl]-methylamino]acetate.

Molecular Properties

Compound Name2-[[(3S)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carbonyl]amino]pentanoyl]amino]acetic acid;2-[[(3S)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]pentanoyl]amino]acetic acid;methyl 2-[[(2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carbonyl]amino]-4-methylpentanoyl]-methylamino]acetate
PubChem CID158505288
Molecular FormulaC87H128N12O18
Molecular Weight1630.05 g/mol
Exact Mass1628.95
IUPAC Name2-[[(3S)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carbonyl]amino]pentanoyl]amino]acetic acid;2-[[(3S)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]pentanoyl]amino]acetic acid;methyl 2-[[(2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carbonyl]amino]-4-methylpentanoyl]-methylamino]acetate
SMILESCCC(CC)Cn1nc(C(=O)N[C@@H](CC(C)C)C(=O)N(C)CC(=O)OC)cc1-c1c(OC)cccc1OC.COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCC2CCCCC2)CC(=O)NCC(=O)O)nn1C(C)C(C)C.COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCC2CCCCC2)CC(=O)NCC(=O)O)nn1CC(C)C
InChIInChI=1S/C30H44N4O6.C29H42N4O6.C28H42N4O6/c1-19(2)20(3)34-24(29-25(39-4)12-9-13-26(29)40-5)17-23(33-34)30(38)32-22(16-27(35)31-18-28(36)37)15-14-21-10-7-6-8-11-21;1-19(2)18-33-23(28-24(38-3)11-8-12-25(28)39-4)16-22(32-33)29(37)31-21(15-26(34)30-17-27(35)36)14-13-20-9-6-5-7-10-20;1-9-19(10-2)16-32-22(26-23(36-6)12-11-13-24(26)37-7)15-20(30-32)27(34)29-21(14-18(3)4)28(35)31(5)17-25(33)38-8/h9,12-13,17,19-22H,6-8,10-11,14-16,18H2,1-5H3,(H,31,35)(H,32,38)(H,36,37);8,11-12,16,19-21H,5-7,9-10,13-15,17-18H2,1-4H3,(H,30,34)(H,31,37)(H,35,36);11-13,15,18-19,21H,9-10,14,16-17H2,1-8H3,(H,29,34)/t20?,22-;2*21-/m000/s1
InChIKeyHKJVOFABUPAPEQ-XQYGXPOJSA-N
XLogP12.89
TPSA375.55 Ų
H-Bond Donors7
H-Bond Acceptors22
Rotatable Bonds42
Heavy Atoms117
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001630.05
LogP ≤ 512.89
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1022

Analyze 2-[[(3S)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carbonyl]amino]pentanoyl]amino]acetic acid;2-[[(3S)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]pentanoyl]amino]acetic acid;methyl 2-[[(2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carbonyl]amino]-4-methylpentanoyl]-methylamino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carbonyl]amino]pentanoyl]amino]acetic acid;2-[[(3S)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]pentanoyl]amino]acetic acid;methyl 2-[[(2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carbonyl]amino]-4-methylpentanoyl]-methylamino]acetate?
The IUPAC name of 2-[[(3S)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carbonyl]amino]pentanoyl]amino]acetic acid;2-[[(3S)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]pentanoyl]amino]acetic acid;methyl 2-[[(2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carbonyl]amino]-4-methylpentanoyl]-methylamino]acetate (CID 158505288) is 2-[[(3S)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carbonyl]amino]pentanoyl]amino]acetic acid;2-[[(3S)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]pentanoyl]amino]acetic acid;methyl 2-[[(2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carbonyl]amino]-4-methylpentanoyl]-methylamino]acetate.
What is the SMILES notation for 2-[[(3S)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carbonyl]amino]pentanoyl]amino]acetic acid;2-[[(3S)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]pentanoyl]amino]acetic acid;methyl 2-[[(2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carbonyl]amino]-4-methylpentanoyl]-methylamino]acetate?
The canonical SMILES for 2-[[(3S)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carbonyl]amino]pentanoyl]amino]acetic acid;2-[[(3S)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]pentanoyl]amino]acetic acid;methyl 2-[[(2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carbonyl]amino]-4-methylpentanoyl]-methylamino]acetate is CCC(CC)Cn1nc(C(=O)N[C@@H](CC(C)C)C(=O)N(C)CC(=O)OC)cc1-c1c(OC)cccc1OC.COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCC2CCCCC2)CC(=O)NCC(=O)O)nn1C(C)C(C)C.COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCC2CCCCC2)CC(=O)NCC(=O)O)nn1CC(C)C.
What is the InChIKey of 2-[[(3S)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carbonyl]amino]pentanoyl]amino]acetic acid;2-[[(3S)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]pentanoyl]amino]acetic acid;methyl 2-[[(2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carbonyl]amino]-4-methylpentanoyl]-methylamino]acetate?
The InChIKey is HKJVOFABUPAPEQ-XQYGXPOJSA-N. The full InChI is InChI=1S/C30H44N4O6.C29H42N4O6.C28H42N4O6/c1-19(2)20(3)34-24(29-25(39-4)12-9-13-26(29)40-5)17-23(33-34)30(38)32-22(16-27(35)31-18-28(36)37)15-14-21-10-7-6-8-11-21;1-19(2)18-33-23(28-24(38-3)11-8-12-25(28)39-4)16-22(32-33)29(37)31-21(15-26(34)30-17-27(35)36)14-13-20-9-6-5-7-10-20;1-9-19(10-2)16-32-22(26-23(36-6)12-11-13-24(26)37-7)15-20(30-32)27(34)29-21(14-18(3)4)28(35)31(5)17-25(33)38-8/h9,12-13,17,19-22H,6-8,10-11,14-16,18H2,1-5H3,(H,31,35)(H,32,38)(H,36,37);8,11-12,16,19-21H,5-7,9-10,13-15,17-18H2,1-4H3,(H,30,34)(H,31,37)(H,35,36);11-13,15,18-19,21H,9-10,14,16-17H2,1-8H3,(H,29,34)/t20?,22-;2*21-/m000/s1.
What are the key properties of 2-[[(3S)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carbonyl]amino]pentanoyl]amino]acetic acid;2-[[(3S)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]pentanoyl]amino]acetic acid;methyl 2-[[(2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carbonyl]amino]-4-methylpentanoyl]-methylamino]acetate?
2-[[(3S)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carbonyl]amino]pentanoyl]amino]acetic acid;2-[[(3S)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]pentanoyl]amino]acetic acid;methyl 2-[[(2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carbonyl]amino]-4-methylpentanoyl]-methylamino]acetate has a molecular weight of 1630.05 g/mol, XLogP of 12.89, 42 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carbonyl]amino]pentanoyl]amino]acetic acid;2-[[(3S)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]pentanoyl]amino]acetic acid;methyl 2-[[(2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carbonyl]amino]-4-methylpentanoyl]-methylamino]acetate is sourced from PubChem (CID 158505288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).