(2S)-1-(adamantane-1-carbonyl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)pyrrolidine-2-carboxamide

C25H29N3O4 — CID 31508787

IUPAC(2S)-1-(adamantane-1-carbonyl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)pyrrolidine-2-carboxamide
SMILESCN1C(=O)c2ccc(NC(=O)[C@@H]3CCCN3C(=O)C34CC5CC(CC(C5)C3)C4)cc2C1=O
InChIInChI=1S/C25H29N3O4/c1-27-22(30)18-5-4-17(10-19(18)23(27)31)26-21(29)20-3-2-6-28(20)24(32)25-11-14-7-15(12-25)9-16(8-14)13-25/h4-5,10,14-16,20H,2-3,6-9,11-13H2,1H3,(H,26,29)/t14?,15?,16?,20-,25?/m0/s1
InChIKeyVXGSJBLHTDXFJU-QPKOWOFHSA-N
MW435.52 g/mol
LogP3.06
Rot. Bonds3

About (2S)-1-(adamantane-1-carbonyl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)pyrrolidine-2-carboxamide

(2S)-1-(adamantane-1-carbonyl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)pyrrolidine-2-carboxamide (PubChem CID 31508787) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is (2S)-1-(adamantane-1-carbonyl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(adamantane-1-carbonyl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)pyrrolidine-2-carboxamide
PubChem CID31508787
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name(2S)-1-(adamantane-1-carbonyl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)pyrrolidine-2-carboxamide
SMILESCN1C(=O)c2ccc(NC(=O)[C@@H]3CCCN3C(=O)C34CC5CC(CC(C5)C3)C4)cc2C1=O
InChIInChI=1S/C25H29N3O4/c1-27-22(30)18-5-4-17(10-19(18)23(27)31)26-21(29)20-3-2-6-28(20)24(32)25-11-14-7-15(12-25)9-16(8-14)13-25/h4-5,10,14-16,20H,2-3,6-9,11-13H2,1H3,(H,26,29)/t14?,15?,16?,20-,25?/m0/s1
InChIKeyVXGSJBLHTDXFJU-QPKOWOFHSA-N
XLogP3.06
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-(adamantane-1-carbonyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2-carboxamide
CID 30933248
(2R)-1-(adamantane-1-carbonyl)-N-(6-pyrrolidin-1-yl-3-pyridinyl)pyrrolidine-2-carboxamide
CID 51929068
1-(adamantane-1-carbonyl)-N-(4-oxo-1H-pyridin-3-yl)pyrrolidine-2-carboxamide
CID 75364676
1-(adamantane-1-carbonyl)-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]pyrrolidine-2-carboxamide
CID 42906540
methyl 2-[[2-[4-[[1-(adamantane-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]acetyl]amino]acetate
CID 55781656
N-(2-methyl-1,3-dioxoisoindol-5-yl)-1-thiophen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 16830717
ethyl 3-[4-[[1-(adamantane-1-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]prop-2-enoate
CID 74463175
(2S)-1-(adamantane-1-carbonyl)-N-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 41271496
2-[[7-[(1-carboxypyrrolidine-2-carbonyl)amino]-9-oxofluoren-2-yl]carbamoyl]pyrrolidine-1-carboxylic acid
CID 118691660
(2R)-1-(4-methoxyphenyl)sulfonyl-N-(2-methyl-1,3-dioxoisoindol-5-yl)pyrrolidine-2-carboxamide
CID 40924039
1-(adamantane-1-carbonyl)-N-(4-cyclopropyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 134005557
1-(adamantane-1-carbonyl)-N-(4,5-dihydro-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 75361991

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(adamantane-1-carbonyl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(adamantane-1-carbonyl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)pyrrolidine-2-carboxamide (CID 31508787) is (2S)-1-(adamantane-1-carbonyl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(adamantane-1-carbonyl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(adamantane-1-carbonyl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)pyrrolidine-2-carboxamide is CN1C(=O)c2ccc(NC(=O)[C@@H]3CCCN3C(=O)C34CC5CC(CC(C5)C3)C4)cc2C1=O.
What is the InChIKey of (2S)-1-(adamantane-1-carbonyl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)pyrrolidine-2-carboxamide?
The InChIKey is VXGSJBLHTDXFJU-QPKOWOFHSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-27-22(30)18-5-4-17(10-19(18)23(27)31)26-21(29)20-3-2-6-28(20)24(32)25-11-14-7-15(12-25)9-16(8-14)13-25/h4-5,10,14-16,20H,2-3,6-9,11-13H2,1H3,(H,26,29)/t14?,15?,16?,20-,25?/m0/s1.
What are the key properties of (2S)-1-(adamantane-1-carbonyl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)pyrrolidine-2-carboxamide?
(2S)-1-(adamantane-1-carbonyl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)pyrrolidine-2-carboxamide has a molecular weight of 435.52 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(adamantane-1-carbonyl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 31508787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).