diethyl (2R)-2-[[(2S)-3-methyl-2-[[2-[[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoyl]amino]acetyl]amino]butanoyl]amino]pentanedioate

C30H44N4O9 — CID 175709875

About diethyl (2R)-2-[[(2S)-3-methyl-2-[[2-[[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoyl]amino]acetyl]amino]butanoyl]amino]pentanedioate

diethyl (2R)-2-[[(2S)-3-methyl-2-[[2-[[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoyl]amino]acetyl]amino]butanoyl]amino]pentanedioate (PubChem CID 175709875) has the molecular formula C30H44N4O9 and a molecular weight of 604.70 g/mol. Its IUPAC name is diethyl (2R)-2-[[(2S)-3-methyl-2-[[2-[[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoyl]amino]acetyl]amino]butanoyl]amino]pentanedioate.

Molecular Properties

• Compound Name: diethyl (2R)-2-[[(2S)-3-methyl-2-[[2-[[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoyl]amino]acetyl]amino]butanoyl]amino]pentanedioate
• PubChem CID: 175709875
• Molecular Formula: C30H44N4O9
• Molecular Weight: 604.70 g/mol
• Exact Mass: 604.31
• IUPAC Name: diethyl (2R)-2-[[(2S)-3-methyl-2-[[2-[[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoyl]amino]acetyl]amino]butanoyl]amino]pentanedioate
• SMILES: CCOC(=O)CC[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)/C=C/c1ccc(NC(=O)OC(C)(C)C)cc1)C(C)C)C(=O)OCC
• InChI: InChI=1S/C30H44N4O9/c1-8-41-25(37)17-15-22(28(39)42-9-2)33-27(38)26(19(3)4)34-24(36)18-31-23(35)16-12-20-10-13-21(14-11-20)32-29(40)43-30(5,6)7/h10-14,16,19,22,26H,8-9,15,17-18H2,1-7H3,(H,31,35)(H,32,40)(H,33,38)(H,34,36)/b16-12+/t22-,26+/m1/s1
• InChIKey: QOXGSCITFDTNSJ-SEXIHWFSSA-N
• XLogP: 2.69
• TPSA: 178.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.70
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl (2R)-2-[[(2S)-3-methyl-2-[[2-[[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoyl]amino]acetyl]amino]butanoyl]amino]pentanedioate?

The IUPAC name of diethyl (2R)-2-[[(2S)-3-methyl-2-[[2-[[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoyl]amino]acetyl]amino]butanoyl]amino]pentanedioate (CID 175709875) is diethyl (2R)-2-[[(2S)-3-methyl-2-[[2-[[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoyl]amino]acetyl]amino]butanoyl]amino]pentanedioate.

What is the SMILES notation for diethyl (2R)-2-[[(2S)-3-methyl-2-[[2-[[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoyl]amino]acetyl]amino]butanoyl]amino]pentanedioate?

The canonical SMILES for diethyl (2R)-2-[[(2S)-3-methyl-2-[[2-[[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoyl]amino]acetyl]amino]butanoyl]amino]pentanedioate is CCOC(=O)CC[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)/C=C/c1ccc(NC(=O)OC(C)(C)C)cc1)C(C)C)C(=O)OCC.

What is the InChIKey of diethyl (2R)-2-[[(2S)-3-methyl-2-[[2-[[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoyl]amino]acetyl]amino]butanoyl]amino]pentanedioate?

The InChIKey is QOXGSCITFDTNSJ-SEXIHWFSSA-N. The full InChI is InChI=1S/C30H44N4O9/c1-8-41-25(37)17-15-22(28(39)42-9-2)33-27(38)26(19(3)4)34-24(36)18-31-23(35)16-12-20-10-13-21(14-11-20)32-29(40)43-30(5,6)7/h10-14,16,19,22,26H,8-9,15,17-18H2,1-7H3,(H,31,35)(H,32,40)(H,33,38)(H,34,36)/b16-12+/t22-,26+/m1/s1.

What are the key properties of diethyl (2R)-2-[[(2S)-3-methyl-2-[[2-[[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoyl]amino]acetyl]amino]butanoyl]amino]pentanedioate?

diethyl (2R)-2-[[(2S)-3-methyl-2-[[2-[[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoyl]amino]acetyl]amino]butanoyl]amino]pentanedioate has a molecular weight of 604.70 g/mol, XLogP of 2.69, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl (2R)-2-[[(2S)-3-methyl-2-[[2-[[(E)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoyl]amino]acetyl]amino]butanoyl]amino]pentanedioate is sourced from PubChem (CID 175709875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).