(2S,5R)-5-(5-methylfuran-2-yl)-1-[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid

C23H35N3O7 — CID 164533618

IUPAC(2S,5R)-5-(5-methylfuran-2-yl)-1-[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccc([C@H]2CC[C@@H](C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)C)o1
InChIInChI=1S/C23H35N3O7/c1-12(2)18(25-19(27)14(4)24-22(31)33-23(5,6)7)20(28)26-15(9-10-16(26)21(29)30)17-11-8-13(3)32-17/h8,11-12,14-16,18H,9-10H2,1-7H3,(H,24,31)(H,25,27)(H,29,30)/t14-,15+,16-,18-/m0/s1
InChIKeyULKSSLPSGRTVIS-DFGXFYAUSA-N
MW465.55 g/mol
LogP2.76
Rot. Bonds7

About (2S,5R)-5-(5-methylfuran-2-yl)-1-[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid

(2S,5R)-5-(5-methylfuran-2-yl)-1-[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 164533618) has the molecular formula C23H35N3O7 and a molecular weight of 465.55 g/mol. Its IUPAC name is (2S,5R)-5-(5-methylfuran-2-yl)-1-[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-5-(5-methylfuran-2-yl)-1-[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid
PubChem CID164533618
Molecular FormulaC23H35N3O7
Molecular Weight465.55 g/mol
Exact Mass465.25
IUPAC Name(2S,5R)-5-(5-methylfuran-2-yl)-1-[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccc([C@H]2CC[C@@H](C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)C)o1
InChIInChI=1S/C23H35N3O7/c1-12(2)18(25-19(27)14(4)24-22(31)33-23(5,6)7)20(28)26-15(9-10-16(26)21(29)30)17-11-8-13(3)32-17/h8,11-12,14-16,18H,9-10H2,1-7H3,(H,24,31)(H,25,27)(H,29,30)/t14-,15+,16-,18-/m0/s1
InChIKeyULKSSLPSGRTVIS-DFGXFYAUSA-N
XLogP2.76
TPSA138.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,5R)-5-(5-methylfuran-2-yl)-1-[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(2S,5R)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]-5-(5-methylfuran-2-yl)pyrrolidine-2-carboxylic acid
CID 164533615
(2S,5R)-N-[(2S,3S)-1-(benzhydrylamino)-3-methyl-1-oxopentan-2-yl]-5-(5-methylfuran-2-yl)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
CID 164533614
(2S)-1-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3-diphenylpropanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 132993186
tert-butyl N-[(2S)-1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-(pyridine-2-carbonyl)pyrrolidin-1-yl]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 69032281
tert-butyl N-[(2S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamate
CID 26791694
(2S)-4-(4-chlorophenyl)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazine-2-carboxylic acid
CID 59441355
(2S,5R)-5-ethenyl-1-[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpent-4-enoyl]pyrrolidine-2-carboxylic acid
CID 101077343
tert-butyl N-[(2S)-1-[(2R,5S)-2-tert-butyl-5-(methylcarbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 10619999
(4R)-3-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 10830416
CID 23435303
CID 23435303
1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 118354538
(3S,4R)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 59441080

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(5-methylfuran-2-yl)-1-[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5R)-5-(5-methylfuran-2-yl)-1-[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid (CID 164533618) is (2S,5R)-5-(5-methylfuran-2-yl)-1-[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-5-(5-methylfuran-2-yl)-1-[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5R)-5-(5-methylfuran-2-yl)-1-[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid is Cc1ccc([C@H]2CC[C@@H](C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)C)o1.
What is the InChIKey of (2S,5R)-5-(5-methylfuran-2-yl)-1-[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ULKSSLPSGRTVIS-DFGXFYAUSA-N. The full InChI is InChI=1S/C23H35N3O7/c1-12(2)18(25-19(27)14(4)24-22(31)33-23(5,6)7)20(28)26-15(9-10-16(26)21(29)30)17-11-8-13(3)32-17/h8,11-12,14-16,18H,9-10H2,1-7H3,(H,24,31)(H,25,27)(H,29,30)/t14-,15+,16-,18-/m0/s1.
What are the key properties of (2S,5R)-5-(5-methylfuran-2-yl)-1-[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid?
(2S,5R)-5-(5-methylfuran-2-yl)-1-[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 465.55 g/mol, XLogP of 2.76, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(5-methylfuran-2-yl)-1-[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 164533618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).