ethyl 3-[[2-(4-ethynylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]propanoate

About ethyl 3-[[2-(4-ethynylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]propanoate

ethyl 3-[[2-(4-ethynylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]propanoate (PubChem CID 18059946) has the molecular formula C30H45N3O6S and a molecular weight of 575.77 g/mol. Its IUPAC name is ethyl 3-[[2-(4-ethynylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]propanoate.

Molecular Properties

Compound Name	ethyl 3-[[2-(4-ethynylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]propanoate
PubChem CID	18059946
Molecular Formula	C30H45N3O6S
Molecular Weight	575.77 g/mol
Exact Mass	575.30
IUPAC Name	ethyl 3-[[2-(4-ethynylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]propanoate
SMILES	C#Cc1ccc(C(C(=O)NCCC(=O)OCC)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C)CCC(C)C)cc1
InChI	InChI=1S/C30H45N3O6S/c1-9-22-13-15-23(16-14-22)26(27(35)31-18-17-25(34)38-10-2)33(21(5)12-11-20(3)4)28(36)24(19-40)32-29(37)39-30(6,7)8/h1,13-16,20-21,24,26,40H,10-12,17-19H2,2-8H3,(H,31,35)(H,32,37)
InChIKey	UUHZGBZYEDZSAT-UHFFFAOYSA-N
XLogP	4.25
TPSA	114.04 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	14
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.77
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(4-ethynylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]propanoate?

The IUPAC name of ethyl 3-[[2-(4-ethynylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]propanoate (CID 18059946) is ethyl 3-[[2-(4-ethynylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]propanoate.

What is the SMILES notation for ethyl 3-[[2-(4-ethynylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]propanoate?

The canonical SMILES for ethyl 3-[[2-(4-ethynylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]propanoate is C#Cc1ccc(C(C(=O)NCCC(=O)OCC)N(C(=O)C(CS)NC(=O)OC(C)(C)C)C(C)CCC(C)C)cc1.

What is the InChIKey of ethyl 3-[[2-(4-ethynylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]propanoate?

The InChIKey is UUHZGBZYEDZSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N3O6S/c1-9-22-13-15-23(16-14-22)26(27(35)31-18-17-25(34)38-10-2)33(21(5)12-11-20(3)4)28(36)24(19-40)32-29(37)39-30(6,7)8/h1,13-16,20-21,24,26,40H,10-12,17-19H2,2-8H3,(H,31,35)(H,32,37).

What are the key properties of ethyl 3-[[2-(4-ethynylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]propanoate?

ethyl 3-[[2-(4-ethynylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]propanoate has a molecular weight of 575.77 g/mol, XLogP of 4.25, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-(4-ethynylphenyl)-2-[5-methylhexan-2-yl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoyl]amino]acetyl]amino]propanoate is sourced from PubChem (CID 18059946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).