methyl 2-[[(3R)-3-[[[5-[3-[[2-[[2-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-4-methylpentanoyl]-methylamino]acetyl]oxymethyl]-2,6-dimethoxyphenyl]-1-(2-ethylbutyl)pyrazol-3-yl]-hydroxymethyl]amino]-5-methylhex-4-enoyl]-methylamino]acetate

C55H80N8O12 — CID 146176338

IUPACmethyl 2-[[(3R)-3-[[[5-[3-[[2-[[2-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-4-methylpentanoyl]-methylamino]acetyl]oxymethyl]-2,6-dimethoxyphenyl]-1-(2-ethylbutyl)pyrazol-3-yl]-hydroxymethyl]amino]-5-methylhex-4-enoyl]-methylamino]acetate
SMILESCCC(CC)Cn1nc(C(O)N[C@@H](C=C(C)C)CC(=O)N(C)CC(=O)OC)cc1-c1c(OC)ccc(COC(=O)CN(C)C(=O)C(CC(C)C)NC(=O)c2cc(-c3c(OC)cccc3OC)n(CC(C)C)n2)c1OC
InChIInChI=1S/C55H80N8O12/c1-16-36(17-2)29-63-43(27-39(59-63)53(67)56-38(23-33(3)4)25-47(64)60(9)30-48(65)73-14)51-46(72-13)22-21-37(52(51)74-15)32-75-49(66)31-61(10)55(69)41(24-34(5)6)57-54(68)40-26-42(62(58-40)28-35(7)8)50-44(70-11)19-18-20-45(50)71-12/h18-23,26-27,34-36,38,41,53,56,67H,16-17,24-25,28-32H2,1-15H3,(H,57,68)/t38-,41?,53?/m0/s1
InChIKeyCMQITVULTNCZQY-UZTVHTGFSA-N
MW1045.29 g/mol
LogP6.82
Rot. Bonds29

About methyl 2-[[(3R)-3-[[[5-[3-[[2-[[2-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-4-methylpentanoyl]-methylamino]acetyl]oxymethyl]-2,6-dimethoxyphenyl]-1-(2-ethylbutyl)pyrazol-3-yl]-hydroxymethyl]amino]-5-methylhex-4-enoyl]-methylamino]acetate

methyl 2-[[(3R)-3-[[[5-[3-[[2-[[2-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-4-methylpentanoyl]-methylamino]acetyl]oxymethyl]-2,6-dimethoxyphenyl]-1-(2-ethylbutyl)pyrazol-3-yl]-hydroxymethyl]amino]-5-methylhex-4-enoyl]-methylamino]acetate (PubChem CID 146176338) has the molecular formula C55H80N8O12 and a molecular weight of 1045.29 g/mol. Its IUPAC name is methyl 2-[[(3R)-3-[[[5-[3-[[2-[[2-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-4-methylpentanoyl]-methylamino]acetyl]oxymethyl]-2,6-dimethoxyphenyl]-1-(2-ethylbutyl)pyrazol-3-yl]-hydroxymethyl]amino]-5-methylhex-4-enoyl]-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(3R)-3-[[[5-[3-[[2-[[2-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-4-methylpentanoyl]-methylamino]acetyl]oxymethyl]-2,6-dimethoxyphenyl]-1-(2-ethylbutyl)pyrazol-3-yl]-hydroxymethyl]amino]-5-methylhex-4-enoyl]-methylamino]acetate
PubChem CID146176338
Molecular FormulaC55H80N8O12
Molecular Weight1045.29 g/mol
Exact Mass1044.59
IUPAC Namemethyl 2-[[(3R)-3-[[[5-[3-[[2-[[2-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-4-methylpentanoyl]-methylamino]acetyl]oxymethyl]-2,6-dimethoxyphenyl]-1-(2-ethylbutyl)pyrazol-3-yl]-hydroxymethyl]amino]-5-methylhex-4-enoyl]-methylamino]acetate
SMILESCCC(CC)Cn1nc(C(O)N[C@@H](C=C(C)C)CC(=O)N(C)CC(=O)OC)cc1-c1c(OC)ccc(COC(=O)CN(C)C(=O)C(CC(C)C)NC(=O)c2cc(-c3c(OC)cccc3OC)n(CC(C)C)n2)c1OC
InChIInChI=1S/C55H80N8O12/c1-16-36(17-2)29-63-43(27-39(59-63)53(67)56-38(23-33(3)4)25-47(64)60(9)30-48(65)73-14)51-46(72-13)22-21-37(52(51)74-15)32-75-49(66)31-61(10)55(69)41(24-34(5)6)57-54(68)40-26-42(62(58-40)28-35(7)8)50-44(70-11)19-18-20-45(50)71-12/h18-23,26-27,34-36,38,41,53,56,67H,16-17,24-25,28-32H2,1-15H3,(H,57,68)/t38-,41?,53?/m0/s1
InChIKeyCMQITVULTNCZQY-UZTVHTGFSA-N
XLogP6.82
TPSA227.14 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds29
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001045.29
LogP ≤ 56.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 2-[[(3R)-3-[[[5-[3-[[2-[[2-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-4-methylpentanoyl]-methylamino]acetyl]oxymethyl]-2,6-dimethoxyphenyl]-1-(2-ethylbutyl)pyrazol-3-yl]-hydroxymethyl]amino]-5-methylhex-4-enoyl]-methylamino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3R)-3-[[[5-[3-[[2-[[2-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-4-methylpentanoyl]-methylamino]acetyl]oxymethyl]-2,6-dimethoxyphenyl]-1-(2-ethylbutyl)pyrazol-3-yl]-hydroxymethyl]amino]-5-methylhex-4-enoyl]-methylamino]acetate?
The IUPAC name of methyl 2-[[(3R)-3-[[[5-[3-[[2-[[2-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-4-methylpentanoyl]-methylamino]acetyl]oxymethyl]-2,6-dimethoxyphenyl]-1-(2-ethylbutyl)pyrazol-3-yl]-hydroxymethyl]amino]-5-methylhex-4-enoyl]-methylamino]acetate (CID 146176338) is methyl 2-[[(3R)-3-[[[5-[3-[[2-[[2-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-4-methylpentanoyl]-methylamino]acetyl]oxymethyl]-2,6-dimethoxyphenyl]-1-(2-ethylbutyl)pyrazol-3-yl]-hydroxymethyl]amino]-5-methylhex-4-enoyl]-methylamino]acetate.
What is the SMILES notation for methyl 2-[[(3R)-3-[[[5-[3-[[2-[[2-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-4-methylpentanoyl]-methylamino]acetyl]oxymethyl]-2,6-dimethoxyphenyl]-1-(2-ethylbutyl)pyrazol-3-yl]-hydroxymethyl]amino]-5-methylhex-4-enoyl]-methylamino]acetate?
The canonical SMILES for methyl 2-[[(3R)-3-[[[5-[3-[[2-[[2-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-4-methylpentanoyl]-methylamino]acetyl]oxymethyl]-2,6-dimethoxyphenyl]-1-(2-ethylbutyl)pyrazol-3-yl]-hydroxymethyl]amino]-5-methylhex-4-enoyl]-methylamino]acetate is CCC(CC)Cn1nc(C(O)N[C@@H](C=C(C)C)CC(=O)N(C)CC(=O)OC)cc1-c1c(OC)ccc(COC(=O)CN(C)C(=O)C(CC(C)C)NC(=O)c2cc(-c3c(OC)cccc3OC)n(CC(C)C)n2)c1OC.
What is the InChIKey of methyl 2-[[(3R)-3-[[[5-[3-[[2-[[2-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-4-methylpentanoyl]-methylamino]acetyl]oxymethyl]-2,6-dimethoxyphenyl]-1-(2-ethylbutyl)pyrazol-3-yl]-hydroxymethyl]amino]-5-methylhex-4-enoyl]-methylamino]acetate?
The InChIKey is CMQITVULTNCZQY-UZTVHTGFSA-N. The full InChI is InChI=1S/C55H80N8O12/c1-16-36(17-2)29-63-43(27-39(59-63)53(67)56-38(23-33(3)4)25-47(64)60(9)30-48(65)73-14)51-46(72-13)22-21-37(52(51)74-15)32-75-49(66)31-61(10)55(69)41(24-34(5)6)57-54(68)40-26-42(62(58-40)28-35(7)8)50-44(70-11)19-18-20-45(50)71-12/h18-23,26-27,34-36,38,41,53,56,67H,16-17,24-25,28-32H2,1-15H3,(H,57,68)/t38-,41?,53?/m0/s1.
What are the key properties of methyl 2-[[(3R)-3-[[[5-[3-[[2-[[2-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-4-methylpentanoyl]-methylamino]acetyl]oxymethyl]-2,6-dimethoxyphenyl]-1-(2-ethylbutyl)pyrazol-3-yl]-hydroxymethyl]amino]-5-methylhex-4-enoyl]-methylamino]acetate?
methyl 2-[[(3R)-3-[[[5-[3-[[2-[[2-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-4-methylpentanoyl]-methylamino]acetyl]oxymethyl]-2,6-dimethoxyphenyl]-1-(2-ethylbutyl)pyrazol-3-yl]-hydroxymethyl]amino]-5-methylhex-4-enoyl]-methylamino]acetate has a molecular weight of 1045.29 g/mol, XLogP of 6.82, 29 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(3R)-3-[[[5-[3-[[2-[[2-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-4-methylpentanoyl]-methylamino]acetyl]oxymethyl]-2,6-dimethoxyphenyl]-1-(2-ethylbutyl)pyrazol-3-yl]-hydroxymethyl]amino]-5-methylhex-4-enoyl]-methylamino]acetate is sourced from PubChem (CID 146176338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).