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

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

tert-butyl 2-[[2-[hexyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate (PubChem CID 18042545) has the molecular formula C37H55N3O7 and a molecular weight of 653.86 g/mol. Its IUPAC name is tert-butyl 2-[[2-[hexyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Name	tert-butyl 2-[[2-[hexyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate
PubChem CID	18042545
Molecular Formula	C37H55N3O7
Molecular Weight	653.86 g/mol
Exact Mass	653.40
IUPAC Name	tert-butyl 2-[[2-[hexyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate
SMILES	CCCCCCN(C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C(=O)NC(Cc1ccccc1)C(=O)OC(C)(C)C)c1ccc(O)cc1
InChI	InChI=1S/C37H55N3O7/c1-10-11-12-16-23-40(33(43)30(25(2)3)39-35(45)47-37(7,8)9)31(27-19-21-28(41)22-20-27)32(42)38-29(34(44)46-36(4,5)6)24-26-17-14-13-15-18-26/h13-15,17-22,25,29-31,41H,10-12,16,23-24H2,1-9H3,(H,38,42)(H,39,45)
InChIKey	XALCARSYDUEADT-UHFFFAOYSA-N
XLogP	6.46
TPSA	134.27 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	15
Heavy Atoms	47
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.86
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[hexyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate?

The IUPAC name of tert-butyl 2-[[2-[hexyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate (CID 18042545) is tert-butyl 2-[[2-[hexyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate.

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

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

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

The InChIKey is XALCARSYDUEADT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H55N3O7/c1-10-11-12-16-23-40(33(43)30(25(2)3)39-35(45)47-37(7,8)9)31(27-19-21-28(41)22-20-27)32(42)38-29(34(44)46-36(4,5)6)24-26-17-14-13-15-18-26/h13-15,17-22,25,29-31,41H,10-12,16,23-24H2,1-9H3,(H,38,42)(H,39,45).

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

tert-butyl 2-[[2-[hexyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate has a molecular weight of 653.86 g/mol, XLogP of 6.46, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-[hexyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 18042545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).