(2S,4R)-1-[4-(1-aminoethyl)-5-methylfuran-2-carbonyl]-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-phenylpyrrolidine-2-carboxamide

C28H31N3O3 — CID 67176583

IUPAC(2S,4R)-1-[4-(1-aminoethyl)-5-methylfuran-2-carbonyl]-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-phenylpyrrolidine-2-carboxamide
SMILESCc1oc(C(=O)N2C[C@@H](c3ccccc3)C[C@H]2C(=O)N[C@@H]2CCc3ccccc32)cc1C(C)N
InChIInChI=1S/C28H31N3O3/c1-17(29)23-15-26(34-18(23)2)28(33)31-16-21(19-8-4-3-5-9-19)14-25(31)27(32)30-24-13-12-20-10-6-7-11-22(20)24/h3-11,15,17,21,24-25H,12-14,16,29H2,1-2H3,(H,30,32)/t17?,21-,24+,25-/m0/s1
InChIKeyJEHHLUSTZHHJQT-YTOMACMGSA-N
MW457.57 g/mol
LogP4.41
Rot. Bonds5

About (2S,4R)-1-[4-(1-aminoethyl)-5-methylfuran-2-carbonyl]-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-phenylpyrrolidine-2-carboxamide

(2S,4R)-1-[4-(1-aminoethyl)-5-methylfuran-2-carbonyl]-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-phenylpyrrolidine-2-carboxamide (PubChem CID 67176583) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is (2S,4R)-1-[4-(1-aminoethyl)-5-methylfuran-2-carbonyl]-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-phenylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[4-(1-aminoethyl)-5-methylfuran-2-carbonyl]-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-phenylpyrrolidine-2-carboxamide
PubChem CID67176583
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC Name(2S,4R)-1-[4-(1-aminoethyl)-5-methylfuran-2-carbonyl]-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-phenylpyrrolidine-2-carboxamide
SMILESCc1oc(C(=O)N2C[C@@H](c3ccccc3)C[C@H]2C(=O)N[C@@H]2CCc3ccccc32)cc1C(C)N
InChIInChI=1S/C28H31N3O3/c1-17(29)23-15-26(34-18(23)2)28(33)31-16-21(19-8-4-3-5-9-19)14-25(31)27(32)30-24-13-12-20-10-6-7-11-22(20)24/h3-11,15,17,21,24-25H,12-14,16,29H2,1-2H3,(H,30,32)/t17?,21-,24+,25-/m0/s1
InChIKeyJEHHLUSTZHHJQT-YTOMACMGSA-N
XLogP4.41
TPSA88.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4R)-1-[4-(aminomethyl)-5-(2-methylpropyl)furan-2-carbonyl]-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-phenylpyrrolidine-2-carboxamide
CID 67386083
1-[4-(aminomethyl)-5-(2-methylpropyl)furan-2-carbonyl]-N-(2,3-dihydro-1H-inden-1-yl)-4-phenylpyrrolidine-2-carboxamide
CID 67176167
1-[3-(1-aminoethyl)benzoyl]-N-(2,3-dihydro-1H-inden-1-yl)-4-phenylpyrrolidine-2-carboxamide
CID 67176089
(2S,4R)-1-(2,8-diazaspiro[4.5]decane-3-carbonyl)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-phenylpyrrolidine-2-carboxamide
CID 140568127
1-(2-amino-3,3-dimethylbutanoyl)-4-[4-[2-[(2-amino-3,3-dimethylbutanoyl)amino]-3-oxo-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propyl]phenyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide
CID 123225327
[5-(1-aminoethyl)furan-2-yl]-[4-[[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]methyl]-1,3-thiazolidin-3-yl]methanone
CID 67386690
(2R,4R)-4-hydrazinyl-1-[(2R)-2-[[(2R)-2-(methylamino)propanoyl]amino]propanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 162747706
benzyl (2S,4S)-4-hydroxy-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 59415505
2-(2,3-dihydro-1H-inden-1-ylcarbamoyl)cyclobutane-1-carboxylic acid
CID 120974624
1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(3-carbamoylphenyl)propanoyl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-phenylazetidine-3-carboxamide
CID 58436663
[1-[2-(1-aminoethyl)-1,3-oxazole-5-carbonyl]-4-phenylpyrrolidin-2-yl]-(3-phenylpyrrolidin-1-yl)methanone
CID 67175806
[5-(1-aminoethyl)furan-2-yl]-[(2S,4R)-4-phenyl-2-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 44599017

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[4-(1-aminoethyl)-5-methylfuran-2-carbonyl]-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-phenylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[4-(1-aminoethyl)-5-methylfuran-2-carbonyl]-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-phenylpyrrolidine-2-carboxamide (CID 67176583) is (2S,4R)-1-[4-(1-aminoethyl)-5-methylfuran-2-carbonyl]-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-phenylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[4-(1-aminoethyl)-5-methylfuran-2-carbonyl]-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-phenylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[4-(1-aminoethyl)-5-methylfuran-2-carbonyl]-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-phenylpyrrolidine-2-carboxamide is Cc1oc(C(=O)N2C[C@@H](c3ccccc3)C[C@H]2C(=O)N[C@@H]2CCc3ccccc32)cc1C(C)N.
What is the InChIKey of (2S,4R)-1-[4-(1-aminoethyl)-5-methylfuran-2-carbonyl]-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-phenylpyrrolidine-2-carboxamide?
The InChIKey is JEHHLUSTZHHJQT-YTOMACMGSA-N. The full InChI is InChI=1S/C28H31N3O3/c1-17(29)23-15-26(34-18(23)2)28(33)31-16-21(19-8-4-3-5-9-19)14-25(31)27(32)30-24-13-12-20-10-6-7-11-22(20)24/h3-11,15,17,21,24-25H,12-14,16,29H2,1-2H3,(H,30,32)/t17?,21-,24+,25-/m0/s1.
What are the key properties of (2S,4R)-1-[4-(1-aminoethyl)-5-methylfuran-2-carbonyl]-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-phenylpyrrolidine-2-carboxamide?
(2S,4R)-1-[4-(1-aminoethyl)-5-methylfuran-2-carbonyl]-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-phenylpyrrolidine-2-carboxamide has a molecular weight of 457.57 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[4-(1-aminoethyl)-5-methylfuran-2-carbonyl]-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-phenylpyrrolidine-2-carboxamide is sourced from PubChem (CID 67176583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).