2-[4-[(4S)-2-hydroxy-2,6-dimethyl-4-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-oxoheptoxy]sulfonyl-3,5-dimethylphenoxy]acetic acid

C50H69N5O13S — CID 86715369

About 2-[4-[(4S)-2-hydroxy-2,6-dimethyl-4-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-oxoheptoxy]sulfonyl-3,5-dimethylphenoxy]acetic acid

2-[4-[(4S)-2-hydroxy-2,6-dimethyl-4-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-oxoheptoxy]sulfonyl-3,5-dimethylphenoxy]acetic acid (PubChem CID 86715369) has the molecular formula C50H69N5O13S and a molecular weight of 980.19 g/mol. Its IUPAC name is 2-[4-[(4S)-2-hydroxy-2,6-dimethyl-4-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-oxoheptoxy]sulfonyl-3,5-dimethylphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(4S)-2-hydroxy-2,6-dimethyl-4-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-oxoheptoxy]sulfonyl-3,5-dimethylphenoxy]acetic acid
• PubChem CID: 86715369
• Molecular Formula: C50H69N5O13S
• Molecular Weight: 980.19 g/mol
• Exact Mass: 979.46
• IUPAC Name: 2-[4-[(4S)-2-hydroxy-2,6-dimethyl-4-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-oxoheptoxy]sulfonyl-3,5-dimethylphenoxy]acetic acid
• SMILES: Cc1cc(OCC(=O)O)cc(C)c1S(=O)(=O)OCC(C)(O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1
• InChI: InChI=1S/C50H69N5O13S/c1-32(2)24-40(46(59)50(7,63)31-68-69(64,65)45-34(5)26-38(27-35(45)6)67-30-44(57)58)52-49(62)42(28-37-16-12-9-13-17-37)54-48(61)41(25-33(3)4)53-47(60)39(19-18-36-14-10-8-11-15-36)51-43(56)29-55-20-22-66-23-21-55/h8-17,26-27,32-33,39-42,63H,18-25,28-31H2,1-7H3,(H,51,56)(H,52,62)(H,53,60)(H,54,61)(H,57,58)/t39-,40-,41-,42-,50?/m0/s1
• InChIKey: ANKILUUBZJVJAP-KLLFXXMFSA-N
• XLogP: 3.03
• TPSA: 256.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 27
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	980.19
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4S)-2-hydroxy-2,6-dimethyl-4-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-oxoheptoxy]sulfonyl-3,5-dimethylphenoxy]acetic acid?

The IUPAC name of 2-[4-[(4S)-2-hydroxy-2,6-dimethyl-4-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-oxoheptoxy]sulfonyl-3,5-dimethylphenoxy]acetic acid (CID 86715369) is 2-[4-[(4S)-2-hydroxy-2,6-dimethyl-4-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-oxoheptoxy]sulfonyl-3,5-dimethylphenoxy]acetic acid.

What is the SMILES notation for 2-[4-[(4S)-2-hydroxy-2,6-dimethyl-4-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-oxoheptoxy]sulfonyl-3,5-dimethylphenoxy]acetic acid?

The canonical SMILES for 2-[4-[(4S)-2-hydroxy-2,6-dimethyl-4-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-oxoheptoxy]sulfonyl-3,5-dimethylphenoxy]acetic acid is Cc1cc(OCC(=O)O)cc(C)c1S(=O)(=O)OCC(C)(O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1.

What is the InChIKey of 2-[4-[(4S)-2-hydroxy-2,6-dimethyl-4-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-oxoheptoxy]sulfonyl-3,5-dimethylphenoxy]acetic acid?

The InChIKey is ANKILUUBZJVJAP-KLLFXXMFSA-N. The full InChI is InChI=1S/C50H69N5O13S/c1-32(2)24-40(46(59)50(7,63)31-68-69(64,65)45-34(5)26-38(27-35(45)6)67-30-44(57)58)52-49(62)42(28-37-16-12-9-13-17-37)54-48(61)41(25-33(3)4)53-47(60)39(19-18-36-14-10-8-11-15-36)51-43(56)29-55-20-22-66-23-21-55/h8-17,26-27,32-33,39-42,63H,18-25,28-31H2,1-7H3,(H,51,56)(H,52,62)(H,53,60)(H,54,61)(H,57,58)/t39-,40-,41-,42-,50?/m0/s1.

What are the key properties of 2-[4-[(4S)-2-hydroxy-2,6-dimethyl-4-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-oxoheptoxy]sulfonyl-3,5-dimethylphenoxy]acetic acid?

2-[4-[(4S)-2-hydroxy-2,6-dimethyl-4-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-oxoheptoxy]sulfonyl-3,5-dimethylphenoxy]acetic acid has a molecular weight of 980.19 g/mol, XLogP of 3.03, 27 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(4S)-2-hydroxy-2,6-dimethyl-4-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-oxoheptoxy]sulfonyl-3,5-dimethylphenoxy]acetic acid is sourced from PubChem (CID 86715369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).