ethyl 2-[(4S)-4-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-oxoimidazolidin-1-yl]acetate

C27H43N5O9 — CID 23644923

About ethyl 2-[(4S)-4-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-oxoimidazolidin-1-yl]acetate

ethyl 2-[(4S)-4-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-oxoimidazolidin-1-yl]acetate (PubChem CID 23644923) has the molecular formula C27H43N5O9 and a molecular weight of 581.67 g/mol. Its IUPAC name is ethyl 2-[(4S)-4-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-oxoimidazolidin-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[(4S)-4-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-oxoimidazolidin-1-yl]acetate
• PubChem CID: 23644923
• Molecular Formula: C27H43N5O9
• Molecular Weight: 581.67 g/mol
• Exact Mass: 581.31
• IUPAC Name: ethyl 2-[(4S)-4-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-oxoimidazolidin-1-yl]acetate
• SMILES: C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1CN(CC(=O)OCC)C(=O)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
• InChI: InChI=1S/C27H43N5O9/c1-9-12-17(21(34)23(36)28-13-10-2)29-22(35)18-14-31(15-19(33)40-11-3)26(39)32(18)24(37)20(16(4)5)30-25(38)41-27(6,7)8/h10,16-18,20H,2,9,11-15H2,1,3-8H3,(H,28,36)(H,29,35)(H,30,38)/t17?,18-,20-/m0/s1
• InChIKey: FDZRGRZFDSFIDA-WSTRIDTPSA-N
• XLogP: 0.89
• TPSA: 180.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.67
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	3
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 ethyl 2-[(4S)-4-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-oxoimidazolidin-1-yl]acetate?

The IUPAC name of ethyl 2-[(4S)-4-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-oxoimidazolidin-1-yl]acetate (CID 23644923) is ethyl 2-[(4S)-4-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-oxoimidazolidin-1-yl]acetate.

What is the SMILES notation for ethyl 2-[(4S)-4-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-oxoimidazolidin-1-yl]acetate?

The canonical SMILES for ethyl 2-[(4S)-4-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-oxoimidazolidin-1-yl]acetate is C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1CN(CC(=O)OCC)C(=O)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C.

What is the InChIKey of ethyl 2-[(4S)-4-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-oxoimidazolidin-1-yl]acetate?

The InChIKey is FDZRGRZFDSFIDA-WSTRIDTPSA-N. The full InChI is InChI=1S/C27H43N5O9/c1-9-12-17(21(34)23(36)28-13-10-2)29-22(35)18-14-31(15-19(33)40-11-3)26(39)32(18)24(37)20(16(4)5)30-25(38)41-27(6,7)8/h10,16-18,20H,2,9,11-15H2,1,3-8H3,(H,28,36)(H,29,35)(H,30,38)/t17?,18-,20-/m0/s1.

What are the key properties of ethyl 2-[(4S)-4-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-oxoimidazolidin-1-yl]acetate?

ethyl 2-[(4S)-4-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-oxoimidazolidin-1-yl]acetate has a molecular weight of 581.67 g/mol, XLogP of 0.89, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(4S)-4-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-3-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2-oxoimidazolidin-1-yl]acetate is sourced from PubChem (CID 23644923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).