tert-butyl 2-[[2-(4-ethylphenyl)-2-[hexyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoate

About tert-butyl 2-[[2-(4-ethylphenyl)-2-[hexyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoate

tert-butyl 2-[[2-(4-ethylphenyl)-2-[hexyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoate (PubChem CID 18025505) has the molecular formula C40H61N3O6 and a molecular weight of 679.94 g/mol. Its IUPAC name is tert-butyl 2-[[2-(4-ethylphenyl)-2-[hexyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Name	tert-butyl 2-[[2-(4-ethylphenyl)-2-[hexyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoate
PubChem CID	18025505
Molecular Formula	C40H61N3O6
Molecular Weight	679.94 g/mol
Exact Mass	679.46
IUPAC Name	tert-butyl 2-[[2-(4-ethylphenyl)-2-[hexyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoate
SMILES	CCCCCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccc(CC)cc1
InChI	InChI=1S/C40H61N3O6/c1-11-14-15-19-26-43(36(45)33(28(4)12-2)42-38(47)49-40(8,9)10)34(31-24-22-29(13-3)23-25-31)35(44)41-32(37(46)48-39(5,6)7)27-30-20-17-16-18-21-30/h16-18,20-25,28,32-34H,11-15,19,26-27H2,1-10H3,(H,41,44)(H,42,47)
InChIKey	AWXGDOZVTNAOQF-UHFFFAOYSA-N
XLogP	7.71
TPSA	114.04 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	17
Heavy Atoms	49
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.94
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[[2-(4-ethylphenyl)-2-[hexyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoate (CID 18025505) is tert-butyl 2-[[2-(4-ethylphenyl)-2-[hexyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoate.

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

The canonical SMILES for tert-butyl 2-[[2-(4-ethylphenyl)-2-[hexyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoate is CCCCCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccc(CC)cc1.

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

The InChIKey is AWXGDOZVTNAOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H61N3O6/c1-11-14-15-19-26-43(36(45)33(28(4)12-2)42-38(47)49-40(8,9)10)34(31-24-22-29(13-3)23-25-31)35(44)41-32(37(46)48-39(5,6)7)27-30-20-17-16-18-21-30/h16-18,20-25,28,32-34H,11-15,19,26-27H2,1-10H3,(H,41,44)(H,42,47).

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

tert-butyl 2-[[2-(4-ethylphenyl)-2-[hexyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoate has a molecular weight of 679.94 g/mol, XLogP of 7.71, 17 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-ethylphenyl)-2-[hexyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18025505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).