methyl 2-[[2-[4-[[1-(adamantane-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]acetyl]amino]acetate

C27H35N3O5 — CID 55781656

IUPACmethyl 2-[[2-[4-[[1-(adamantane-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)Cc1ccc(NC(=O)C2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C27H35N3O5/c1-35-24(32)16-28-23(31)12-17-4-6-21(7-5-17)29-25(33)22-3-2-8-30(22)26(34)27-13-18-9-19(14-27)11-20(10-18)15-27/h4-7,18-20,22H,2-3,8-16H2,1H3,(H,28,31)(H,29,33)
InChIKeyHBOIVWCGGKHBJV-UHFFFAOYSA-N
MW481.59 g/mol
LogP2.66
Rot. Bonds7

About methyl 2-[[2-[4-[[1-(adamantane-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]acetyl]amino]acetate

methyl 2-[[2-[4-[[1-(adamantane-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]acetyl]amino]acetate (PubChem CID 55781656) has the molecular formula C27H35N3O5 and a molecular weight of 481.59 g/mol. Its IUPAC name is methyl 2-[[2-[4-[[1-(adamantane-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[4-[[1-(adamantane-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]acetyl]amino]acetate
PubChem CID55781656
Molecular FormulaC27H35N3O5
Molecular Weight481.59 g/mol
Exact Mass481.26
IUPAC Namemethyl 2-[[2-[4-[[1-(adamantane-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)Cc1ccc(NC(=O)C2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C27H35N3O5/c1-35-24(32)16-28-23(31)12-17-4-6-21(7-5-17)29-25(33)22-3-2-8-30(22)26(34)27-13-18-9-19(14-27)11-20(10-18)15-27/h4-7,18-20,22H,2-3,8-16H2,1H3,(H,28,31)(H,29,33)
InChIKeyHBOIVWCGGKHBJV-UHFFFAOYSA-N
XLogP2.66
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[2-[4-[[1-(adamantane-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]acetyl]amino]acetate with MolForge

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Related Compounds

(2R)-1-(adamantane-1-carbonyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2-carboxamide
CID 30933248
methyl 2-[[2-[4-[(1-propylsulfonylpyrrolidine-2-carbonyl)amino]phenyl]acetyl]amino]acetate
CID 55880512
methyl 2-[[2-[4-[3-(adamantane-1-carbonylamino)propanoylamino]phenyl]acetyl]amino]acetate
CID 55781631
ethyl 3-[4-[[1-(adamantane-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]prop-2-enoate
CID 74463175
1-(adamantane-1-carbonyl)-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]pyrrolidine-2-carboxamide
CID 42906540
(2S)-1-(adamantane-1-carbonyl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)pyrrolidine-2-carboxamide
CID 31508787
N-phenyl-1-[2-[(2-phenylacetyl)amino]acetyl]pyrrolidine-2-carboxamide
CID 119032269
1-(adamantane-1-carbonyl)-N-[(4-methylsulfonylphenyl)methyl]pyrrolidine-2-carboxamide
CID 55962552
(2R)-1-(adamantane-1-carbonyl)-N-(6-pyrrolidin-1-yl-3-pyridinyl)pyrrolidine-2-carboxamide
CID 51929068
methyl 2-[[2-[4-[[2-(cyclopropylmethylamino)acetyl]amino]phenyl]acetyl]amino]acetate;hydrochloride
CID 119711546
methyl 2-[[2-[4-[[1-[2-(4-fluorophenyl)acetyl]piperidine-3-carbonyl]amino]phenyl]acetyl]amino]acetate
CID 55781812
methyl (2S)-1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
CID 7439326

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[4-[[1-(adamantane-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[4-[[1-(adamantane-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]acetyl]amino]acetate (CID 55781656) is methyl 2-[[2-[4-[[1-(adamantane-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[4-[[1-(adamantane-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[4-[[1-(adamantane-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]acetyl]amino]acetate is COC(=O)CNC(=O)Cc1ccc(NC(=O)C2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of methyl 2-[[2-[4-[[1-(adamantane-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]acetyl]amino]acetate?
The InChIKey is HBOIVWCGGKHBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O5/c1-35-24(32)16-28-23(31)12-17-4-6-21(7-5-17)29-25(33)22-3-2-8-30(22)26(34)27-13-18-9-19(14-27)11-20(10-18)15-27/h4-7,18-20,22H,2-3,8-16H2,1H3,(H,28,31)(H,29,33).
What are the key properties of methyl 2-[[2-[4-[[1-(adamantane-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]acetyl]amino]acetate?
methyl 2-[[2-[4-[[1-(adamantane-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]acetyl]amino]acetate has a molecular weight of 481.59 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[4-[[1-(adamantane-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]acetyl]amino]acetate is sourced from PubChem (CID 55781656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).