prop-2-enyl 2-[[3-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetate

C31H51N5O9 — CID 58605992

About prop-2-enyl 2-[[3-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetate

prop-2-enyl 2-[[3-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetate (PubChem CID 58605992) has the molecular formula C31H51N5O9 and a molecular weight of 637.78 g/mol. Its IUPAC name is prop-2-enyl 2-[[3-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetate.

Molecular Properties

• Compound Name: prop-2-enyl 2-[[3-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetate
• PubChem CID: 58605992
• Molecular Formula: C31H51N5O9
• Molecular Weight: 637.78 g/mol
• Exact Mass: 637.37
• IUPAC Name: prop-2-enyl 2-[[3-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetate
• SMILES: C=CCOC(=O)CNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCC(C)C)C(C)C)C(C)C
• InChI: InChI=1S/C31H51N5O9/c1-9-12-21(26(38)29(41)32-16-23(37)44-15-10-2)33-27(39)22-13-11-14-36(22)30(42)25(20(7)8)34-28(40)24(19(5)6)35-31(43)45-17-18(3)4/h10,18-22,24-25H,2,9,11-17H2,1,3-8H3,(H,32,41)(H,33,39)(H,34,40)(H,35,43)/t21?,22-,24-,25-/m0/s1
• InChIKey: XFSATXIJCMHHAQ-NABAOSCDSA-N
• XLogP: 1.22
• TPSA: 189.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.78
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetate?

The IUPAC name of prop-2-enyl 2-[[3-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetate (CID 58605992) is prop-2-enyl 2-[[3-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetate.

What is the SMILES notation for prop-2-enyl 2-[[3-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetate?

The canonical SMILES for prop-2-enyl 2-[[3-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetate is C=CCOC(=O)CNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCC(C)C)C(C)C)C(C)C.

What is the InChIKey of prop-2-enyl 2-[[3-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetate?

The InChIKey is XFSATXIJCMHHAQ-NABAOSCDSA-N. The full InChI is InChI=1S/C31H51N5O9/c1-9-12-21(26(38)29(41)32-16-23(37)44-15-10-2)33-27(39)22-13-11-14-36(22)30(42)25(20(7)8)34-28(40)24(19(5)6)35-31(43)45-17-18(3)4/h10,18-22,24-25H,2,9,11-17H2,1,3-8H3,(H,32,41)(H,33,39)(H,34,40)(H,35,43)/t21?,22-,24-,25-/m0/s1.

What are the key properties of prop-2-enyl 2-[[3-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetate?

prop-2-enyl 2-[[3-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetate has a molecular weight of 637.78 g/mol, XLogP of 1.22, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 2-[[3-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetate is sourced from PubChem (CID 58605992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).