N-[(2R)-1-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide

C27H39N3O2 — CID 39910717

IUPACN-[(2R)-1-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
SMILESCC(C)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H]1CCN(Cc2ccccc2)C1
InChIInChI=1S/C27H39N3O2/c1-18(2)24(29-26(32)27-13-20-10-21(14-27)12-22(11-20)15-27)25(31)28-23-8-9-30(17-23)16-19-6-4-3-5-7-19/h3-7,18,20-24H,8-17H2,1-2H3,(H,28,31)(H,29,32)/t20?,21?,22?,23-,24-,27?/m1/s1
InChIKeyDWTGYUIJOCFICN-GEBQCUDNSA-N
MW437.63 g/mol
LogP3.73
Rot. Bonds7

About N-[(2R)-1-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide

N-[(2R)-1-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide (PubChem CID 39910717) has the molecular formula C27H39N3O2 and a molecular weight of 437.63 g/mol. Its IUPAC name is N-[(2R)-1-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
PubChem CID39910717
Molecular FormulaC27H39N3O2
Molecular Weight437.63 g/mol
Exact Mass437.30
IUPAC NameN-[(2R)-1-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
SMILESCC(C)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H]1CCN(Cc2ccccc2)C1
InChIInChI=1S/C27H39N3O2/c1-18(2)24(29-26(32)27-13-20-10-21(14-27)12-22(11-20)15-27)25(31)28-23-8-9-30(17-23)16-19-6-4-3-5-7-19/h3-7,18,20-24H,8-17H2,1-2H3,(H,28,31)(H,29,32)/t20?,21?,22?,23-,24-,27?/m1/s1
InChIKeyDWTGYUIJOCFICN-GEBQCUDNSA-N
XLogP3.73
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.63
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-(1-benzylpyrrolidin-3-yl)propanamide
CID 66565242
N'-[1-(1-adamantyl)ethyl]-N-(1-benzylpiperidin-4-yl)oxamide
CID 108509213
(2S)-2-amino-N-(1-benzylpyrrolidin-3-yl)-3,3-dimethylbutanamide;dihydrochloride
CID 119831710
(2S)-2-[(1-benzylpiperidin-4-yl)carbamoylamino]-3-methylbutanoic acid
CID 945258
N-[1-[4-[(4-carbamoylphenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 112826598
N-(1-benzylpiperidin-4-yl)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanamide
CID 17471908
N-[(3S)-1-benzylpyrrolidin-3-yl]-2,2-dimethylpropanamide
CID 94785030
2-amino-N-(1-benzylpyrrolidin-3-yl)-3-phenylpropanamide;dihydrochloride
CID 119831669
N-[(2R)-1-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 40820882
4-amino-N-(1-benzylpyrrolidin-3-yl)benzamide
CID 21330045
N-[1-[benzyl(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide
CID 78798058
N-(1-benzylpyrrolidin-3-yl)-2-(4-methylphenyl)sulfanylpropanamide
CID 47008045

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide?
The IUPAC name of N-[(2R)-1-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide (CID 39910717) is N-[(2R)-1-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[(2R)-1-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[(2R)-1-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide is CC(C)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H]1CCN(Cc2ccccc2)C1.
What is the InChIKey of N-[(2R)-1-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide?
The InChIKey is DWTGYUIJOCFICN-GEBQCUDNSA-N. The full InChI is InChI=1S/C27H39N3O2/c1-18(2)24(29-26(32)27-13-20-10-21(14-27)12-22(11-20)15-27)25(31)28-23-8-9-30(17-23)16-19-6-4-3-5-7-19/h3-7,18,20-24H,8-17H2,1-2H3,(H,28,31)(H,29,32)/t20?,21?,22?,23-,24-,27?/m1/s1.
What are the key properties of N-[(2R)-1-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide?
N-[(2R)-1-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide has a molecular weight of 437.63 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-3-methyl-1-oxobutan-2-yl]adamantane-1-carboxamide is sourced from PubChem (CID 39910717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).