benzyl (2S,3S)-2-[[(2S,5R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-5-(5-methylfuran-2-yl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoate

C31H44N4O6 — CID 164533627

IUPACbenzyl (2S,3S)-2-[[(2S,5R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-5-(5-methylfuran-2-yl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H]1CC[C@H](c2ccc(C)o2)N1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C31H44N4O6/c1-7-19(4)27(31(39)40-17-22-11-9-8-10-12-22)34-29(37)24-15-14-23(25-16-13-20(5)41-25)35(24)30(38)26(18(2)3)33-28(36)21(6)32/h8-13,16,18-19,21,23-24,26-27H,7,14-15,17,32H2,1-6H3,(H,33,36)(H,34,37)/t19-,21-,23+,24-,26-,27-/m0/s1
InChIKeyMUBLZDFQQYMEHU-XEPFDTKGSA-N
MW568.72 g/mol
LogP3.38
Rot. Bonds12

About benzyl (2S,3S)-2-[[(2S,5R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-5-(5-methylfuran-2-yl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoate

benzyl (2S,3S)-2-[[(2S,5R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-5-(5-methylfuran-2-yl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoate (PubChem CID 164533627) has the molecular formula C31H44N4O6 and a molecular weight of 568.72 g/mol. Its IUPAC name is benzyl (2S,3S)-2-[[(2S,5R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-5-(5-methylfuran-2-yl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Namebenzyl (2S,3S)-2-[[(2S,5R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-5-(5-methylfuran-2-yl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoate
PubChem CID164533627
Molecular FormulaC31H44N4O6
Molecular Weight568.72 g/mol
Exact Mass568.33
IUPAC Namebenzyl (2S,3S)-2-[[(2S,5R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-5-(5-methylfuran-2-yl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H]1CC[C@H](c2ccc(C)o2)N1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C31H44N4O6/c1-7-19(4)27(31(39)40-17-22-11-9-8-10-12-22)34-29(37)24-15-14-23(25-16-13-20(5)41-25)35(24)30(38)26(18(2)3)33-28(36)21(6)32/h8-13,16,18-19,21,23-24,26-27H,7,14-15,17,32H2,1-6H3,(H,33,36)(H,34,37)/t19-,21-,23+,24-,26-,27-/m0/s1
InChIKeyMUBLZDFQQYMEHU-XEPFDTKGSA-N
XLogP3.38
TPSA143.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.72
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze benzyl (2S,3S)-2-[[(2S,5R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-5-(5-methylfuran-2-yl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoate with MolForge

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Related Compounds

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CID 42262
Furfurylamine, alpha-benzyl-N-ethyl-
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CID 11475093
(2R)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-2-(5-methylfuran-2-yl)-N-propan-2-ylacetamide
CID 11511019
N-{2-Furan-2-yl-1-[(furan-2-ylmethyl)-carbamoyl]-vinyl}-benzamide
CID 5755140
N-[2-(5-methyl-2-furyl)-1-({[2-(4-morpholinyl)ethyl]amino}carbonyl)vinyl]benzamide
CID 5292081
N-{2-[(2-furylmethyl)(isopropyl)amino]ethyl}-1-oxo-4-phenyl-1H-isochromene-3-carboxamide
CID 16193996
aza-peptide Michael acceptor, 5p
CID 24825291
1-[(N-acetylglycyl)(2-furylmethyl)amino]-N-cyclohexylcyclohexanecarboxamide
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Furan-2-carboxylic acid {1-[(benzyloxymethyl-cyano-methyl)-carbamoyl]-2-cyclohexyl-ethyl}-amide
CID 10938777
2-[(R)-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-methylamino]propanoyl]amino]-3-phenylpropanoyl]amino]-(furan-2-yl)methyl]prop-2-enamide
CID 168284013
Butyl 4-[[2-(furan-2-ylmethylamino)-2-oxoacetyl]amino]benzoate
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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3S)-2-[[(2S,5R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-5-(5-methylfuran-2-yl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoate?
The IUPAC name of benzyl (2S,3S)-2-[[(2S,5R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-5-(5-methylfuran-2-yl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoate (CID 164533627) is benzyl (2S,3S)-2-[[(2S,5R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-5-(5-methylfuran-2-yl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoate.
What is the SMILES notation for benzyl (2S,3S)-2-[[(2S,5R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-5-(5-methylfuran-2-yl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoate?
The canonical SMILES for benzyl (2S,3S)-2-[[(2S,5R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-5-(5-methylfuran-2-yl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoate is CC[C@H](C)[C@H](NC(=O)[C@@H]1CC[C@H](c2ccc(C)o2)N1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,3S)-2-[[(2S,5R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-5-(5-methylfuran-2-yl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoate?
The InChIKey is MUBLZDFQQYMEHU-XEPFDTKGSA-N. The full InChI is InChI=1S/C31H44N4O6/c1-7-19(4)27(31(39)40-17-22-11-9-8-10-12-22)34-29(37)24-15-14-23(25-16-13-20(5)41-25)35(24)30(38)26(18(2)3)33-28(36)21(6)32/h8-13,16,18-19,21,23-24,26-27H,7,14-15,17,32H2,1-6H3,(H,33,36)(H,34,37)/t19-,21-,23+,24-,26-,27-/m0/s1.
What are the key properties of benzyl (2S,3S)-2-[[(2S,5R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-5-(5-methylfuran-2-yl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoate?
benzyl (2S,3S)-2-[[(2S,5R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-5-(5-methylfuran-2-yl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoate has a molecular weight of 568.72 g/mol, XLogP of 3.38, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3S)-2-[[(2S,5R)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-5-(5-methylfuran-2-yl)pyrrolidine-2-carbonyl]amino]-3-methylpentanoate is sourced from PubChem (CID 164533627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).