ethyl 8-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]octanoate

C30H49N3O7S2 — CID 14234580

IUPACethyl 8-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]octanoate
SMILESCCOC(=O)C(CCCCCCNC(=O)OC(C)(C)C)NC1CSC(c2cccs2)CN(CC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C30H49N3O7S2/c1-8-38-27(36)21(14-11-9-10-12-16-31-28(37)40-30(5,6)7)32-22-20-42-24(23-15-13-17-41-23)18-33(26(22)35)19-25(34)39-29(2,3)4/h13,15,17,21-22,24,32H,8-12,14,16,18-20H2,1-7H3,(H,31,37)
InChIKeyLBSKWOGAUXBGQE-UHFFFAOYSA-N
MW627.87 g/mol
LogP5.07
Rot. Bonds14

About ethyl 8-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]octanoate

ethyl 8-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]octanoate (PubChem CID 14234580) has the molecular formula C30H49N3O7S2 and a molecular weight of 627.87 g/mol. Its IUPAC name is ethyl 8-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]octanoate.

Molecular Properties

Compound Nameethyl 8-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]octanoate
PubChem CID14234580
Molecular FormulaC30H49N3O7S2
Molecular Weight627.87 g/mol
Exact Mass627.30
IUPAC Nameethyl 8-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]octanoate
SMILESCCOC(=O)C(CCCCCCNC(=O)OC(C)(C)C)NC1CSC(c2cccs2)CN(CC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C30H49N3O7S2/c1-8-38-27(36)21(14-11-9-10-12-16-31-28(37)40-30(5,6)7)32-22-20-42-24(23-15-13-17-41-23)18-33(26(22)35)19-25(34)39-29(2,3)4/h13,15,17,21-22,24,32H,8-12,14,16,18-20H2,1-7H3,(H,31,37)
InChIKeyLBSKWOGAUXBGQE-UHFFFAOYSA-N
XLogP5.07
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.87
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 8-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]octanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]octanoate?
The IUPAC name of ethyl 8-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]octanoate (CID 14234580) is ethyl 8-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]octanoate.
What is the SMILES notation for ethyl 8-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]octanoate?
The canonical SMILES for ethyl 8-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]octanoate is CCOC(=O)C(CCCCCCNC(=O)OC(C)(C)C)NC1CSC(c2cccs2)CN(CC(=O)OC(C)(C)C)C1=O.
What is the InChIKey of ethyl 8-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]octanoate?
The InChIKey is LBSKWOGAUXBGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49N3O7S2/c1-8-38-27(36)21(14-11-9-10-12-16-31-28(37)40-30(5,6)7)32-22-20-42-24(23-15-13-17-41-23)18-33(26(22)35)19-25(34)39-29(2,3)4/h13,15,17,21-22,24,32H,8-12,14,16,18-20H2,1-7H3,(H,31,37).
What are the key properties of ethyl 8-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]octanoate?
ethyl 8-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]octanoate has a molecular weight of 627.87 g/mol, XLogP of 5.07, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-2-thiophen-2-yl-1,4-thiazepan-6-yl]amino]octanoate is sourced from PubChem (CID 14234580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).