ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-propoxyphenyl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate

C37H61N3O7 — CID 160834484

IUPACethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-propoxyphenyl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
SMILESCCCOc1ccc(C(C)(C)[C@@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)OCC)C(C)C)C(C)(C)C)N(C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C37H61N3O7/c1-16-22-46-27-20-18-26(19-21-27)37(12,13)30(40(15)34(44)47-36(9,10)11)31(41)38-29(35(6,7)8)32(42)39(14)28(24(3)4)23-25(5)33(43)45-17-2/h18-21,23-24,28-30H,16-17,22H2,1-15H3,(H,38,41)/b25-23+/t28-,29-,30-/m1/s1
InChIKeySHFSPDWWDGRJBJ-GQOIUCMHSA-N
MW659.91 g/mol
LogP6.51
Rot. Bonds14

About ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-propoxyphenyl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate

ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-propoxyphenyl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate (PubChem CID 160834484) has the molecular formula C37H61N3O7 and a molecular weight of 659.91 g/mol. Its IUPAC name is ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-propoxyphenyl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-propoxyphenyl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
PubChem CID160834484
Molecular FormulaC37H61N3O7
Molecular Weight659.91 g/mol
Exact Mass659.45
IUPAC Nameethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-propoxyphenyl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
SMILESCCCOc1ccc(C(C)(C)[C@@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)OCC)C(C)C)C(C)(C)C)N(C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C37H61N3O7/c1-16-22-46-27-20-18-26(19-21-27)37(12,13)30(40(15)34(44)47-36(9,10)11)31(41)38-29(35(6,7)8)32(42)39(14)28(24(3)4)23-25(5)33(43)45-17-2/h18-21,23-24,28-30H,16-17,22H2,1-15H3,(H,38,41)/b25-23+/t28-,29-,30-/m1/s1
InChIKeySHFSPDWWDGRJBJ-GQOIUCMHSA-N
XLogP6.51
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.91
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-propoxyphenyl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-propoxyphenyl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The IUPAC name of ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-propoxyphenyl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate (CID 160834484) is ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-propoxyphenyl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate.
What is the SMILES notation for ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-propoxyphenyl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The canonical SMILES for ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-propoxyphenyl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate is CCCOc1ccc(C(C)(C)[C@@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)OCC)C(C)C)C(C)(C)C)N(C)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-propoxyphenyl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The InChIKey is SHFSPDWWDGRJBJ-GQOIUCMHSA-N. The full InChI is InChI=1S/C37H61N3O7/c1-16-22-46-27-20-18-26(19-21-27)37(12,13)30(40(15)34(44)47-36(9,10)11)31(41)38-29(35(6,7)8)32(42)39(14)28(24(3)4)23-25(5)33(43)45-17-2/h18-21,23-24,28-30H,16-17,22H2,1-15H3,(H,38,41)/b25-23+/t28-,29-,30-/m1/s1.
What are the key properties of ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-propoxyphenyl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-propoxyphenyl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate has a molecular weight of 659.91 g/mol, XLogP of 6.51, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-propoxyphenyl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate is sourced from PubChem (CID 160834484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).