prop-2-enyl 2-[[3-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-oxohexanoyl]amino]-5-oxohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-4-methylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetate

C41H65N7O12 — CID 59992851

About prop-2-enyl 2-[[3-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-oxohexanoyl]amino]-5-oxohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-4-methylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetate

prop-2-enyl 2-[[3-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-oxohexanoyl]amino]-5-oxohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-4-methylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetate (PubChem CID 59992851) has the molecular formula C41H65N7O12 and a molecular weight of 848.01 g/mol. Its IUPAC name is prop-2-enyl 2-[[3-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-oxohexanoyl]amino]-5-oxohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-4-methylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetate.

Molecular Properties

• Compound Name: prop-2-enyl 2-[[3-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-oxohexanoyl]amino]-5-oxohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-4-methylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetate
• PubChem CID: 59992851
• Molecular Formula: C41H65N7O12
• Molecular Weight: 848.01 g/mol
• Exact Mass: 847.47
• IUPAC Name: prop-2-enyl 2-[[3-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-oxohexanoyl]amino]-5-oxohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-4-methylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetate
• SMILES: C=CCOC(=O)CNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1C[C@@H](C)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(C)=O)NC(=O)[C@H](CCC(C)=O)NC(C)=O)C(C)C)C(C)C
• InChI: InChI=1S/C41H65N7O12/c1-11-13-28(35(53)40(58)42-20-32(52)60-18-12-2)44-38(56)31-19-24(7)21-48(31)41(59)34(23(5)6)47-39(57)33(22(3)4)46-37(55)30(17-15-26(9)50)45-36(54)29(43-27(10)51)16-14-25(8)49/h12,22-24,28-31,33-34H,2,11,13-21H2,1,3-10H3,(H,42,58)(H,43,51)(H,44,56)(H,45,54)(H,46,55)(H,47,57)/t24-,28?,29+,30+,31+,33+,34+/m1/s1
• InChIKey: TUDGBSUSVHBWLT-XUHWZEEWSA-N
• XLogP: -0.07
• TPSA: 272.42 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	848.01
LogP ≤ 5	-0.07
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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 prop-2-enyl 2-[[3-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-oxohexanoyl]amino]-5-oxohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-4-methylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetate?

The IUPAC name of prop-2-enyl 2-[[3-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-oxohexanoyl]amino]-5-oxohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-4-methylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetate (CID 59992851) is prop-2-enyl 2-[[3-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-oxohexanoyl]amino]-5-oxohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-4-methylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetate.

What is the SMILES notation for prop-2-enyl 2-[[3-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-oxohexanoyl]amino]-5-oxohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-4-methylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetate?

The canonical SMILES for prop-2-enyl 2-[[3-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-oxohexanoyl]amino]-5-oxohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-4-methylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetate is C=CCOC(=O)CNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1C[C@@H](C)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(C)=O)NC(=O)[C@H](CCC(C)=O)NC(C)=O)C(C)C)C(C)C.

What is the InChIKey of prop-2-enyl 2-[[3-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-oxohexanoyl]amino]-5-oxohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-4-methylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetate?

The InChIKey is TUDGBSUSVHBWLT-XUHWZEEWSA-N. The full InChI is InChI=1S/C41H65N7O12/c1-11-13-28(35(53)40(58)42-20-32(52)60-18-12-2)44-38(56)31-19-24(7)21-48(31)41(59)34(23(5)6)47-39(57)33(22(3)4)46-37(55)30(17-15-26(9)50)45-36(54)29(43-27(10)51)16-14-25(8)49/h12,22-24,28-31,33-34H,2,11,13-21H2,1,3-10H3,(H,42,58)(H,43,51)(H,44,56)(H,45,54)(H,46,55)(H,47,57)/t24-,28?,29+,30+,31+,33+,34+/m1/s1.

What are the key properties of prop-2-enyl 2-[[3-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-oxohexanoyl]amino]-5-oxohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-4-methylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetate?

prop-2-enyl 2-[[3-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-oxohexanoyl]amino]-5-oxohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-4-methylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetate has a molecular weight of 848.01 g/mol, XLogP of -0.07, 26 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 2-[[3-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-oxohexanoyl]amino]-5-oxohexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-4-methylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetate is sourced from PubChem (CID 59992851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).