furan-2-ylmethyl (2S)-2-[[(2S)-1-[(2S,4S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate

C36H55N5O8 — CID 143362335

About furan-2-ylmethyl (2S)-2-[[(2S)-1-[(2S,4S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate

furan-2-ylmethyl (2S)-2-[[(2S)-1-[(2S,4S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate (PubChem CID 143362335) has the molecular formula C36H55N5O8 and a molecular weight of 685.86 g/mol. Its IUPAC name is furan-2-ylmethyl (2S)-2-[[(2S)-1-[(2S,4S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate.

Molecular Properties

• Compound Name: furan-2-ylmethyl (2S)-2-[[(2S)-1-[(2S,4S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate
• PubChem CID: 143362335
• Molecular Formula: C36H55N5O8
• Molecular Weight: 685.86 g/mol
• Exact Mass: 685.41
• IUPAC Name: furan-2-ylmethyl (2S)-2-[[(2S)-1-[(2S,4S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate
• SMILES: C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1C[C@@H](C(C)(C)C=C)CN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)OCc1ccco1)C(C)C)C(C)(C)C
• InChI: InChI=1S/C36H55N5O8/c1-11-15-25(28(42)31(44)37-17-12-2)38-30(43)26-19-23(36(9,10)13-3)20-41(26)32(45)29(35(6,7)8)40-34(47)39-27(22(4)5)33(46)49-21-24-16-14-18-48-24/h12-14,16,18,22-23,25-27,29H,2-3,11,15,17,19-21H2,1,4-10H3,(H,37,44)(H,38,43)(H2,39,40,47)/t23-,25?,26+,27+,29-/m1/s1
• InChIKey: CBEIABPWLSEXAQ-MFPJZMJLSA-N
• XLogP: 3.65
• TPSA: 176.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	685.86
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of furan-2-ylmethyl (2S)-2-[[(2S)-1-[(2S,4S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate?

The IUPAC name of furan-2-ylmethyl (2S)-2-[[(2S)-1-[(2S,4S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate (CID 143362335) is furan-2-ylmethyl (2S)-2-[[(2S)-1-[(2S,4S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate.

What is the SMILES notation for furan-2-ylmethyl (2S)-2-[[(2S)-1-[(2S,4S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate?

The canonical SMILES for furan-2-ylmethyl (2S)-2-[[(2S)-1-[(2S,4S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate is C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1C[C@@H](C(C)(C)C=C)CN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)OCc1ccco1)C(C)C)C(C)(C)C.

What is the InChIKey of furan-2-ylmethyl (2S)-2-[[(2S)-1-[(2S,4S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate?

The InChIKey is CBEIABPWLSEXAQ-MFPJZMJLSA-N. The full InChI is InChI=1S/C36H55N5O8/c1-11-15-25(28(42)31(44)37-17-12-2)38-30(43)26-19-23(36(9,10)13-3)20-41(26)32(45)29(35(6,7)8)40-34(47)39-27(22(4)5)33(46)49-21-24-16-14-18-48-24/h12-14,16,18,22-23,25-27,29H,2-3,11,15,17,19-21H2,1,4-10H3,(H,37,44)(H,38,43)(H2,39,40,47)/t23-,25?,26+,27+,29-/m1/s1.

What are the key properties of furan-2-ylmethyl (2S)-2-[[(2S)-1-[(2S,4S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate?

furan-2-ylmethyl (2S)-2-[[(2S)-1-[(2S,4S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate has a molecular weight of 685.86 g/mol, XLogP of 3.65, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for furan-2-ylmethyl (2S)-2-[[(2S)-1-[(2S,4S)-2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-4-(2-methylbut-3-en-2-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate is sourced from PubChem (CID 143362335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).