tert-butyl 2-[[2-(4-ethynylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate

C37H49N3O6 — CID 18022040

About tert-butyl 2-[[2-(4-ethynylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate

tert-butyl 2-[[2-(4-ethynylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate (PubChem CID 18022040) has the molecular formula C37H49N3O6 and a molecular weight of 631.81 g/mol. Its IUPAC name is tert-butyl 2-[[2-(4-ethynylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-(4-ethynylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate
• PubChem CID: 18022040
• Molecular Formula: C37H49N3O6
• Molecular Weight: 631.81 g/mol
• Exact Mass: 631.36
• IUPAC Name: tert-butyl 2-[[2-(4-ethynylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate
• SMILES: C#Cc1ccc(C(C(=O)NC(Cc2ccccc2)C(=O)OC(C)(C)C)N(CC=C)C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)cc1
• InChI: InChI=1S/C37H49N3O6/c1-11-23-40(33(42)30(25(4)12-2)39-35(44)46-37(8,9)10)31(28-21-19-26(13-3)20-22-28)32(41)38-29(34(43)45-36(5,6)7)24-27-17-15-14-16-18-27/h3,11,14-22,25,29-31H,1,12,23-24H2,2,4-10H3,(H,38,41)(H,39,44)
• InChIKey: JOMJRMCAFXZTKO-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.81
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-(4-ethynylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate?

The IUPAC name of tert-butyl 2-[[2-(4-ethynylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate (CID 18022040) is tert-butyl 2-[[2-(4-ethynylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate.

What is the SMILES notation for tert-butyl 2-[[2-(4-ethynylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate?

The canonical SMILES for tert-butyl 2-[[2-(4-ethynylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate is C#Cc1ccc(C(C(=O)NC(Cc2ccccc2)C(=O)OC(C)(C)C)N(CC=C)C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)cc1.

What is the InChIKey of tert-butyl 2-[[2-(4-ethynylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate?

The InChIKey is JOMJRMCAFXZTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49N3O6/c1-11-23-40(33(42)30(25(4)12-2)39-35(44)46-37(8,9)10)31(28-21-19-26(13-3)20-22-28)32(41)38-29(34(43)45-36(5,6)7)24-27-17-15-14-16-18-27/h3,11,14-22,25,29-31H,1,12,23-24H2,2,4-10H3,(H,38,41)(H,39,44).

What are the key properties of tert-butyl 2-[[2-(4-ethynylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate?

tert-butyl 2-[[2-(4-ethynylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate has a molecular weight of 631.81 g/mol, XLogP of 5.73, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-(4-ethynylphenyl)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]-prop-2-enylamino]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18022040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).