prop-2-ynyl 2-[[1-[(2S,4R)-2-[[3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate

C28H43N5O7 — CID 143362227

About prop-2-ynyl 2-[[1-[(2S,4R)-2-[[3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate

prop-2-ynyl 2-[[1-[(2S,4R)-2-[[3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate (PubChem CID 143362227) has the molecular formula C28H43N5O7 and a molecular weight of 561.68 g/mol. Its IUPAC name is prop-2-ynyl 2-[[1-[(2S,4R)-2-[[3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate.

Molecular Properties

• Compound Name: prop-2-ynyl 2-[[1-[(2S,4R)-2-[[3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate
• PubChem CID: 143362227
• Molecular Formula: C28H43N5O7
• Molecular Weight: 561.68 g/mol
• Exact Mass: 561.32
• IUPAC Name: prop-2-ynyl 2-[[1-[(2S,4R)-2-[[3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate
• SMILES: C#CCOC(=O)C(NC(=O)NC(C(=O)N1C[C@H](C)C[C@H]1C(=O)NC(C)C(=O)C(=O)NCC=C)C(C)(C)C)C(C)C
• InChI: InChI=1S/C28H43N5O7/c1-10-12-29-24(36)21(34)18(6)30-23(35)19-14-17(5)15-33(19)25(37)22(28(7,8)9)32-27(39)31-20(16(3)4)26(38)40-13-11-2/h2,10,16-20,22H,1,12-15H2,3-9H3,(H,29,36)(H,30,35)(H2,31,32,39)/t17-,18?,19+,20?,22?/m1/s1
• InChIKey: RWTCCSLIFQOJAU-GTBQUMIUSA-N
• XLogP: 0.51
• TPSA: 163.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.68
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 2-[[1-[(2S,4R)-2-[[3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate?

The IUPAC name of prop-2-ynyl 2-[[1-[(2S,4R)-2-[[3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate (CID 143362227) is prop-2-ynyl 2-[[1-[(2S,4R)-2-[[3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate.

What is the SMILES notation for prop-2-ynyl 2-[[1-[(2S,4R)-2-[[3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate?

The canonical SMILES for prop-2-ynyl 2-[[1-[(2S,4R)-2-[[3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate is C#CCOC(=O)C(NC(=O)NC(C(=O)N1C[C@H](C)C[C@H]1C(=O)NC(C)C(=O)C(=O)NCC=C)C(C)(C)C)C(C)C.

What is the InChIKey of prop-2-ynyl 2-[[1-[(2S,4R)-2-[[3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate?

The InChIKey is RWTCCSLIFQOJAU-GTBQUMIUSA-N. The full InChI is InChI=1S/C28H43N5O7/c1-10-12-29-24(36)21(34)18(6)30-23(35)19-14-17(5)15-33(19)25(37)22(28(7,8)9)32-27(39)31-20(16(3)4)26(38)40-13-11-2/h2,10,16-20,22H,1,12-15H2,3-9H3,(H,29,36)(H,30,35)(H2,31,32,39)/t17-,18?,19+,20?,22?/m1/s1.

What are the key properties of prop-2-ynyl 2-[[1-[(2S,4R)-2-[[3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate?

prop-2-ynyl 2-[[1-[(2S,4R)-2-[[3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate has a molecular weight of 561.68 g/mol, XLogP of 0.51, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-ynyl 2-[[1-[(2S,4R)-2-[[3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate is sourced from PubChem (CID 143362227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).