4-[[(2S)-2-[[(2R)-2-[[(2S)-2-(1-aminoethylideneamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]butanoic acid

C30H41N5O7S — CID 90718225

About 4-[[(2S)-2-[[(2R)-2-[[(2S)-2-(1-aminoethylideneamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]butanoic acid

4-[[(2S)-2-[[(2R)-2-[[(2S)-2-(1-aminoethylideneamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]butanoic acid (PubChem CID 90718225) has the molecular formula C30H41N5O7S and a molecular weight of 615.75 g/mol. Its IUPAC name is 4-[[(2S)-2-[[(2R)-2-[[(2S)-2-(1-aminoethylideneamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]butanoic acid.

Molecular Properties

• Compound Name: 4-[[(2S)-2-[[(2R)-2-[[(2S)-2-(1-aminoethylideneamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]butanoic acid
• PubChem CID: 90718225
• Molecular Formula: C30H41N5O7S
• Molecular Weight: 615.75 g/mol
• Exact Mass: 615.27
• IUPAC Name: 4-[[(2S)-2-[[(2R)-2-[[(2S)-2-(1-aminoethylideneamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]butanoic acid
• SMILES: C/C(N)=N\[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCS(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)CCCC(=O)O
• InChI: InChI=1S/C30H41N5O7S/c1-20(31)32-25(18-22-11-13-23(36)14-12-22)29(40)33-24(15-17-43(3)42)28(39)34-26(19-21-8-5-4-6-9-21)30(41)35(2)16-7-10-27(37)38/h4-6,8-9,11-14,24-26,36H,7,10,15-19H2,1-3H3,(H2,31,32)(H,33,40)(H,34,39)(H,37,38)/t24-,25+,26+,43?/m1/s1
• InChIKey: WERIGYIMHMPIGB-RKSBYLBQSA-N
• XLogP: 0.98
• TPSA: 191.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.75
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[[(2S)-2-[[(2R)-2-[[(2S)-2-(1-aminoethylideneamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]butanoic acid (CID 90718225) is 4-[[(2S)-2-[[(2R)-2-[[(2S)-2-(1-aminoethylideneamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]butanoic acid.

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

The canonical SMILES for 4-[[(2S)-2-[[(2R)-2-[[(2S)-2-(1-aminoethylideneamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]butanoic acid is C/C(N)=N\[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCS(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)CCCC(=O)O.

What is the InChIKey of 4-[[(2S)-2-[[(2R)-2-[[(2S)-2-(1-aminoethylideneamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]butanoic acid?

The InChIKey is WERIGYIMHMPIGB-RKSBYLBQSA-N. The full InChI is InChI=1S/C30H41N5O7S/c1-20(31)32-25(18-22-11-13-23(36)14-12-22)29(40)33-24(15-17-43(3)42)28(39)34-26(19-21-8-5-4-6-9-21)30(41)35(2)16-7-10-27(37)38/h4-6,8-9,11-14,24-26,36H,7,10,15-19H2,1-3H3,(H2,31,32)(H,33,40)(H,34,39)(H,37,38)/t24-,25+,26+,43?/m1/s1.

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

4-[[(2S)-2-[[(2R)-2-[[(2S)-2-(1-aminoethylideneamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]butanoic acid has a molecular weight of 615.75 g/mol, XLogP of 0.98, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S)-2-[[(2R)-2-[[(2S)-2-(1-aminoethylideneamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]butanoic acid is sourced from PubChem (CID 90718225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).