prop-2-ynyl (2S)-2-[[(2S)-1-[(2S,3R)-2-[(3-amino-2,3-dioxopropyl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate

C26H41N5O7 — CID 143354682

About prop-2-ynyl (2S)-2-[[(2S)-1-[(2S,3R)-2-[(3-amino-2,3-dioxopropyl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate

prop-2-ynyl (2S)-2-[[(2S)-1-[(2S,3R)-2-[(3-amino-2,3-dioxopropyl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate (PubChem CID 143354682) has the molecular formula C26H41N5O7 and a molecular weight of 535.64 g/mol. Its IUPAC name is prop-2-ynyl (2S)-2-[[(2S)-1-[(2S,3R)-2-[(3-amino-2,3-dioxopropyl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate.

Molecular Properties

• Compound Name: prop-2-ynyl (2S)-2-[[(2S)-1-[(2S,3R)-2-[(3-amino-2,3-dioxopropyl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate
• PubChem CID: 143354682
• Molecular Formula: C26H41N5O7
• Molecular Weight: 535.64 g/mol
• Exact Mass: 535.30
• IUPAC Name: prop-2-ynyl (2S)-2-[[(2S)-1-[(2S,3R)-2-[(3-amino-2,3-dioxopropyl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate
• SMILES: C#CCOC(=O)[C@@H](NC(=O)N[C@H](C(=O)N1CC[C@H](C(C)C)[C@H]1C(=O)NCC(=O)C(N)=O)C(C)(C)C)C(C)C
• InChI: InChI=1S/C26H41N5O7/c1-9-12-38-24(36)18(15(4)5)29-25(37)30-20(26(6,7)8)23(35)31-11-10-16(14(2)3)19(31)22(34)28-13-17(32)21(27)33/h1,14-16,18-20H,10-13H2,2-8H3,(H2,27,33)(H,28,34)(H2,29,30,37)/t16-,18+,19+,20-/m1/s1
• InChIKey: VKFIVMLZXXURPU-BTHPGYMESA-N
• XLogP: -0.05
• TPSA: 177.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.64
LogP ≤ 5	-0.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl (2S)-2-[[(2S)-1-[(2S,3R)-2-[(3-amino-2,3-dioxopropyl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate?

The IUPAC name of prop-2-ynyl (2S)-2-[[(2S)-1-[(2S,3R)-2-[(3-amino-2,3-dioxopropyl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate (CID 143354682) is prop-2-ynyl (2S)-2-[[(2S)-1-[(2S,3R)-2-[(3-amino-2,3-dioxopropyl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate.

What is the SMILES notation for prop-2-ynyl (2S)-2-[[(2S)-1-[(2S,3R)-2-[(3-amino-2,3-dioxopropyl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate?

The canonical SMILES for prop-2-ynyl (2S)-2-[[(2S)-1-[(2S,3R)-2-[(3-amino-2,3-dioxopropyl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate is C#CCOC(=O)[C@@H](NC(=O)N[C@H](C(=O)N1CC[C@H](C(C)C)[C@H]1C(=O)NCC(=O)C(N)=O)C(C)(C)C)C(C)C.

What is the InChIKey of prop-2-ynyl (2S)-2-[[(2S)-1-[(2S,3R)-2-[(3-amino-2,3-dioxopropyl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate?

The InChIKey is VKFIVMLZXXURPU-BTHPGYMESA-N. The full InChI is InChI=1S/C26H41N5O7/c1-9-12-38-24(36)18(15(4)5)29-25(37)30-20(26(6,7)8)23(35)31-11-10-16(14(2)3)19(31)22(34)28-13-17(32)21(27)33/h1,14-16,18-20H,10-13H2,2-8H3,(H2,27,33)(H,28,34)(H2,29,30,37)/t16-,18+,19+,20-/m1/s1.

What are the key properties of prop-2-ynyl (2S)-2-[[(2S)-1-[(2S,3R)-2-[(3-amino-2,3-dioxopropyl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate?

prop-2-ynyl (2S)-2-[[(2S)-1-[(2S,3R)-2-[(3-amino-2,3-dioxopropyl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate has a molecular weight of 535.64 g/mol, XLogP of -0.05, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-ynyl (2S)-2-[[(2S)-1-[(2S,3R)-2-[(3-amino-2,3-dioxopropyl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate is sourced from PubChem (CID 143354682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).