1-ethoxycarbonyloxyethyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-3-(4-acetyloxyphenyl)-2-(1-aminoethylideneamino)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate

C36H49N5O11S — CID 11104670

About 1-ethoxycarbonyloxyethyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-3-(4-acetyloxyphenyl)-2-(1-aminoethylideneamino)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate

1-ethoxycarbonyloxyethyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-3-(4-acetyloxyphenyl)-2-(1-aminoethylideneamino)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate (PubChem CID 11104670) has the molecular formula C36H49N5O11S and a molecular weight of 759.88 g/mol. Its IUPAC name is 1-ethoxycarbonyloxyethyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-3-(4-acetyloxyphenyl)-2-(1-aminoethylideneamino)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate.

Molecular Properties

• Compound Name: 1-ethoxycarbonyloxyethyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-3-(4-acetyloxyphenyl)-2-(1-aminoethylideneamino)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate
• PubChem CID: 11104670
• Molecular Formula: C36H49N5O11S
• Molecular Weight: 759.88 g/mol
• Exact Mass: 759.31
• IUPAC Name: 1-ethoxycarbonyloxyethyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-3-(4-acetyloxyphenyl)-2-(1-aminoethylideneamino)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate
• SMILES: CCOC(=O)OC(C)OC(=O)CCN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCS(C)=O)NC(=O)[C@H](Cc1ccc(OC(C)=O)cc1)/N=C(\C)N
• InChI: InChI=1S/C36H49N5O11S/c1-7-49-36(47)52-25(4)51-32(43)17-19-41(5)35(46)31(22-26-11-9-8-10-12-26)40-33(44)29(18-20-53(6)48)39-34(45)30(38-23(2)37)21-27-13-15-28(16-14-27)50-24(3)42/h8-16,25,29-31H,7,17-22H2,1-6H3,(H2,37,38)(H,39,45)(H,40,44)/t25?,29-,30+,31+,53?/m1/s1
• InChIKey: QUVAAIVKYQXLOY-FPFWVXAMSA-N
• XLogP: 1.79
• TPSA: 222.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.88
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethoxycarbonyloxyethyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-3-(4-acetyloxyphenyl)-2-(1-aminoethylideneamino)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate?

The IUPAC name of 1-ethoxycarbonyloxyethyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-3-(4-acetyloxyphenyl)-2-(1-aminoethylideneamino)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate (CID 11104670) is 1-ethoxycarbonyloxyethyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-3-(4-acetyloxyphenyl)-2-(1-aminoethylideneamino)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate.

What is the SMILES notation for 1-ethoxycarbonyloxyethyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-3-(4-acetyloxyphenyl)-2-(1-aminoethylideneamino)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate?

The canonical SMILES for 1-ethoxycarbonyloxyethyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-3-(4-acetyloxyphenyl)-2-(1-aminoethylideneamino)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate is CCOC(=O)OC(C)OC(=O)CCN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCS(C)=O)NC(=O)[C@H](Cc1ccc(OC(C)=O)cc1)/N=C(\C)N.

What is the InChIKey of 1-ethoxycarbonyloxyethyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-3-(4-acetyloxyphenyl)-2-(1-aminoethylideneamino)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate?

The InChIKey is QUVAAIVKYQXLOY-FPFWVXAMSA-N. The full InChI is InChI=1S/C36H49N5O11S/c1-7-49-36(47)52-25(4)51-32(43)17-19-41(5)35(46)31(22-26-11-9-8-10-12-26)40-33(44)29(18-20-53(6)48)39-34(45)30(38-23(2)37)21-27-13-15-28(16-14-27)50-24(3)42/h8-16,25,29-31H,7,17-22H2,1-6H3,(H2,37,38)(H,39,45)(H,40,44)/t25?,29-,30+,31+,53?/m1/s1.

What are the key properties of 1-ethoxycarbonyloxyethyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-3-(4-acetyloxyphenyl)-2-(1-aminoethylideneamino)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate?

1-ethoxycarbonyloxyethyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-3-(4-acetyloxyphenyl)-2-(1-aminoethylideneamino)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate has a molecular weight of 759.88 g/mol, XLogP of 1.79, 20 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethoxycarbonyloxyethyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-3-(4-acetyloxyphenyl)-2-(1-aminoethylideneamino)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate is sourced from PubChem (CID 11104670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).