prop-2-enyl 3-methyl-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoyl]amino]pentanoate

C28H41N3O8 — CID 135202310

About prop-2-enyl 3-methyl-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoyl]amino]pentanoate

prop-2-enyl 3-methyl-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoyl]amino]pentanoate (PubChem CID 135202310) has the molecular formula C28H41N3O8 and a molecular weight of 547.65 g/mol. Its IUPAC name is prop-2-enyl 3-methyl-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoyl]amino]pentanoate.

Molecular Properties

• Compound Name: prop-2-enyl 3-methyl-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoyl]amino]pentanoate
• PubChem CID: 135202310
• Molecular Formula: C28H41N3O8
• Molecular Weight: 547.65 g/mol
• Exact Mass: 547.29
• IUPAC Name: prop-2-enyl 3-methyl-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoyl]amino]pentanoate
• SMILES: C=CCOC(=O)C(NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)CNC(=O)OCc1ccccc1)C(C)CC
• InChI: InChI=1S/C28H41N3O8/c1-7-16-37-26(35)24(19(3)8-2)31-25(34)21(14-15-23(33)39-28(4,5)6)30-22(32)17-29-27(36)38-18-20-12-10-9-11-13-20/h7,9-13,19,21,24H,1,8,14-18H2,2-6H3,(H,29,36)(H,30,32)(H,31,34)/t19?,21-,24?/m0/s1
• InChIKey: COVJHCMADHOYGU-MMPATGFWSA-N
• XLogP: 2.78
• TPSA: 149.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.65
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 3-methyl-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoyl]amino]pentanoate?

The IUPAC name of prop-2-enyl 3-methyl-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoyl]amino]pentanoate (CID 135202310) is prop-2-enyl 3-methyl-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoyl]amino]pentanoate.

What is the SMILES notation for prop-2-enyl 3-methyl-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoyl]amino]pentanoate?

The canonical SMILES for prop-2-enyl 3-methyl-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoyl]amino]pentanoate is C=CCOC(=O)C(NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)CNC(=O)OCc1ccccc1)C(C)CC.

What is the InChIKey of prop-2-enyl 3-methyl-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoyl]amino]pentanoate?

The InChIKey is COVJHCMADHOYGU-MMPATGFWSA-N. The full InChI is InChI=1S/C28H41N3O8/c1-7-16-37-26(35)24(19(3)8-2)31-25(34)21(14-15-23(33)39-28(4,5)6)30-22(32)17-29-27(36)38-18-20-12-10-9-11-13-20/h7,9-13,19,21,24H,1,8,14-18H2,2-6H3,(H,29,36)(H,30,32)(H,31,34)/t19?,21-,24?/m0/s1.

What are the key properties of prop-2-enyl 3-methyl-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoyl]amino]pentanoate?

prop-2-enyl 3-methyl-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoyl]amino]pentanoate has a molecular weight of 547.65 g/mol, XLogP of 2.78, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 3-methyl-2-[[(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]pentanoyl]amino]pentanoate is sourced from PubChem (CID 135202310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).