2-cyclohexyl-2-[[4-[2-(3-phenylprop-2-enylcarbamoyl)-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-4-pyridinyl]-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyridine-2-carbonyl]amino]acetic acid

C49H62N8O6 — CID 85333816

IUPAC2-cyclohexyl-2-[[4-[2-(3-phenylprop-2-enylcarbamoyl)-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-4-pyridinyl]-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyridine-2-carbonyl]amino]acetic acid
SMILESO=C(NCC=Cc1ccccc1)c1cc(-c2cc(C(=O)NC(C(=O)O)C3CCCCC3)nc(C(=O)N3CCCC3CN3CCCC3)c2)cc(C(=O)N2CCCC2CN2CCCC2)n1
InChIInChI=1S/C49H62N8O6/c58-45(50-21-11-16-34-14-3-1-4-15-34)40-28-36(30-42(51-40)47(60)56-26-12-19-38(56)32-54-22-7-8-23-54)37-29-41(46(59)53-44(49(62)63)35-17-5-2-6-18-35)52-43(31-37)48(61)57-27-13-20-39(57)33-55-24-9-10-25-55/h1,3-4,11,14-16,28-31,35,38-39,44H,2,5-10,12-13,17-27,32-33H2,(H,50,58)(H,53,59)(H,62,63)
InChIKeyKQJGFOXBPNARBU-UHFFFAOYSA-N
MW859.09 g/mol
LogP5.75
Rot. Bonds15

About 2-cyclohexyl-2-[[4-[2-(3-phenylprop-2-enylcarbamoyl)-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-4-pyridinyl]-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyridine-2-carbonyl]amino]acetic acid

2-cyclohexyl-2-[[4-[2-(3-phenylprop-2-enylcarbamoyl)-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-4-pyridinyl]-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyridine-2-carbonyl]amino]acetic acid (PubChem CID 85333816) has the molecular formula C49H62N8O6 and a molecular weight of 859.09 g/mol. Its IUPAC name is 2-cyclohexyl-2-[[4-[2-(3-phenylprop-2-enylcarbamoyl)-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-4-pyridinyl]-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyridine-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-cyclohexyl-2-[[4-[2-(3-phenylprop-2-enylcarbamoyl)-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-4-pyridinyl]-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyridine-2-carbonyl]amino]acetic acid
PubChem CID85333816
Molecular FormulaC49H62N8O6
Molecular Weight859.09 g/mol
Exact Mass858.48
IUPAC Name2-cyclohexyl-2-[[4-[2-(3-phenylprop-2-enylcarbamoyl)-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-4-pyridinyl]-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyridine-2-carbonyl]amino]acetic acid
SMILESO=C(NCC=Cc1ccccc1)c1cc(-c2cc(C(=O)NC(C(=O)O)C3CCCCC3)nc(C(=O)N3CCCC3CN3CCCC3)c2)cc(C(=O)N2CCCC2CN2CCCC2)n1
InChIInChI=1S/C49H62N8O6/c58-45(50-21-11-16-34-14-3-1-4-15-34)40-28-36(30-42(51-40)47(60)56-26-12-19-38(56)32-54-22-7-8-23-54)37-29-41(46(59)53-44(49(62)63)35-17-5-2-6-18-35)52-43(31-37)48(61)57-27-13-20-39(57)33-55-24-9-10-25-55/h1,3-4,11,14-16,28-31,35,38-39,44H,2,5-10,12-13,17-27,32-33H2,(H,50,58)(H,53,59)(H,62,63)
InChIKeyKQJGFOXBPNARBU-UHFFFAOYSA-N
XLogP5.75
TPSA168.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.09
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-cyclohexyl-2-[[4-[2-(3-phenylprop-2-enylcarbamoyl)-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-4-pyridinyl]-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyridine-2-carbonyl]amino]acetic acid with MolForge

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Related Compounds

N-[(2,3-dimethoxyphenyl)methyl]-4-[2-[(2-hydroxy-4-methylhexan-3-yl)carbamoyl]-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-4-pyridinyl]-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyridine-2-carboxamide
CID 142122403
2-[[4-[2-[2-[(2-bromophenyl)methylamino]acetyl]-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-4-pyridinyl]-6-[2-oxo-2-(5-pyrrolidin-1-ylpentylamino)ethyl]pyridine-2-carbonyl]amino]-3-methylpentanoic acid
CID 142122373
2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-2-cyclohexylacetic acid
CID 66855109
1-benzothiophen-2-yl-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 142269608
[(E)-3-[3-(2-cyclohexyl-2-hydroxyethyl)phenyl]prop-2-enyl]carbamic acid
CID 66743360
1H-indol-2-yl-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 56820473
2-(5-phenyltetrazol-2-yl)-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 134813305
[2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 119860070
1H-indazol-3-yl-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 56820474
[4-(2-phenoxyethoxy)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11960131
phenyl-[(2S)-2-(2-piperidin-1-ylethyl)piperidin-1-yl]methanone
CID 40776058
(3-aminophenyl)-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 119865869

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-2-[[4-[2-(3-phenylprop-2-enylcarbamoyl)-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-4-pyridinyl]-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyridine-2-carbonyl]amino]acetic acid?
The IUPAC name of 2-cyclohexyl-2-[[4-[2-(3-phenylprop-2-enylcarbamoyl)-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-4-pyridinyl]-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyridine-2-carbonyl]amino]acetic acid (CID 85333816) is 2-cyclohexyl-2-[[4-[2-(3-phenylprop-2-enylcarbamoyl)-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-4-pyridinyl]-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyridine-2-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-cyclohexyl-2-[[4-[2-(3-phenylprop-2-enylcarbamoyl)-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-4-pyridinyl]-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyridine-2-carbonyl]amino]acetic acid?
The canonical SMILES for 2-cyclohexyl-2-[[4-[2-(3-phenylprop-2-enylcarbamoyl)-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-4-pyridinyl]-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyridine-2-carbonyl]amino]acetic acid is O=C(NCC=Cc1ccccc1)c1cc(-c2cc(C(=O)NC(C(=O)O)C3CCCCC3)nc(C(=O)N3CCCC3CN3CCCC3)c2)cc(C(=O)N2CCCC2CN2CCCC2)n1.
What is the InChIKey of 2-cyclohexyl-2-[[4-[2-(3-phenylprop-2-enylcarbamoyl)-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-4-pyridinyl]-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyridine-2-carbonyl]amino]acetic acid?
The InChIKey is KQJGFOXBPNARBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H62N8O6/c58-45(50-21-11-16-34-14-3-1-4-15-34)40-28-36(30-42(51-40)47(60)56-26-12-19-38(56)32-54-22-7-8-23-54)37-29-41(46(59)53-44(49(62)63)35-17-5-2-6-18-35)52-43(31-37)48(61)57-27-13-20-39(57)33-55-24-9-10-25-55/h1,3-4,11,14-16,28-31,35,38-39,44H,2,5-10,12-13,17-27,32-33H2,(H,50,58)(H,53,59)(H,62,63).
What are the key properties of 2-cyclohexyl-2-[[4-[2-(3-phenylprop-2-enylcarbamoyl)-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-4-pyridinyl]-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyridine-2-carbonyl]amino]acetic acid?
2-cyclohexyl-2-[[4-[2-(3-phenylprop-2-enylcarbamoyl)-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-4-pyridinyl]-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyridine-2-carbonyl]amino]acetic acid has a molecular weight of 859.09 g/mol, XLogP of 5.75, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-2-[[4-[2-(3-phenylprop-2-enylcarbamoyl)-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-4-pyridinyl]-6-[2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyridine-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 85333816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).