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

C34H49N5O7S — CID 11017823

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

pentyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-2-(1-aminoethylideneamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate (PubChem CID 11017823) has the molecular formula C34H49N5O7S and a molecular weight of 671.86 g/mol. Its IUPAC name is pentyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-2-(1-aminoethylideneamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate.

Molecular Properties

• Compound Name: pentyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-2-(1-aminoethylideneamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate
• PubChem CID: 11017823
• Molecular Formula: C34H49N5O7S
• Molecular Weight: 671.86 g/mol
• Exact Mass: 671.34
• IUPAC Name: pentyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-2-(1-aminoethylideneamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate
• SMILES: CCCCCOC(=O)CCN(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCS(C)=O)NC(=O)[C@H](Cc1ccc(O)cc1)/N=C(\C)N
• InChI: InChI=1S/C34H49N5O7S/c1-5-6-10-20-46-31(41)17-19-39(3)34(44)30(23-25-11-8-7-9-12-25)38-32(42)28(18-21-47(4)45)37-33(43)29(36-24(2)35)22-26-13-15-27(40)16-14-26/h7-9,11-16,28-30,40H,5-6,10,17-23H2,1-4H3,(H2,35,36)(H,37,43)(H,38,42)/t28-,29+,30+,47?/m1/s1
• InChIKey: JXMHFQBOPGUZKY-ASYYGURMSA-N
• XLogP: 2.24
• TPSA: 180.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	671.86
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of pentyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-2-(1-aminoethylideneamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate (CID 11017823) is pentyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-2-(1-aminoethylideneamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate.

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

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

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

The InChIKey is JXMHFQBOPGUZKY-ASYYGURMSA-N. The full InChI is InChI=1S/C34H49N5O7S/c1-5-6-10-20-46-31(41)17-19-39(3)34(44)30(23-25-11-8-7-9-12-25)38-32(42)28(18-21-47(4)45)37-33(43)29(36-24(2)35)22-26-13-15-27(40)16-14-26/h7-9,11-16,28-30,40H,5-6,10,17-23H2,1-4H3,(H2,35,36)(H,37,43)(H,38,42)/t28-,29+,30+,47?/m1/s1.

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

pentyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-2-(1-aminoethylideneamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate has a molecular weight of 671.86 g/mol, XLogP of 2.24, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for pentyl 3-[[(2S)-2-[[(2R)-2-[[(2S)-2-(1-aminoethylideneamino)-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfinylbutanoyl]amino]-3-phenylpropanoyl]-methylamino]propanoate is sourced from PubChem (CID 11017823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).