(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pentanamide

C53H75N9O13S — CID 171905196

About (2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pentanamide

(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pentanamide (PubChem CID 171905196) has the molecular formula C53H75N9O13S and a molecular weight of 1078.30 g/mol. Its IUPAC name is (2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pentanamide.

Molecular Properties

• Compound Name: (2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pentanamide
• PubChem CID: 171905196
• Molecular Formula: C53H75N9O13S
• Molecular Weight: 1078.30 g/mol
• Exact Mass: 1077.52
• IUPAC Name: (2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pentanamide
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@H](C=O)Cc1ccccc1
• InChI: InChI=1S/C53H75N9O13S/c1-7-31(4)46(53(75)56-36(28-63)24-33-11-9-8-10-12-33)62-50(72)41(25-34-13-17-37(66)18-14-34)57-44(68)27-55-47(69)40(23-30(2)3)59-51(73)43(29-64)61-49(71)42(26-35-15-19-38(67)20-16-35)60-48(70)39(21-22-76-6)58-52(74)45(54)32(5)65/h8-20,28,30-32,36,39-43,45-46,64-67H,7,21-27,29,54H2,1-6H3,(H,55,69)(H,56,75)(H,57,68)(H,58,74)(H,59,73)(H,60,70)(H,61,71)(H,62,72)/t31-,32+,36-,39-,40-,41-,42-,43-,45-,46-/m0/s1
• InChIKey: KVQOVAPNSFUJOO-KWWHRFHDSA-N
• XLogP: -0.62
• TPSA: 356.81 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 15
• Rotatable Bonds: 32
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1078.30
LogP ≤ 5	-0.62
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pentanamide?

The IUPAC name of (2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pentanamide (CID 171905196) is (2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pentanamide.

What is the SMILES notation for (2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pentanamide?

The canonical SMILES for (2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pentanamide is CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@H](C=O)Cc1ccccc1.

What is the InChIKey of (2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pentanamide?

The InChIKey is KVQOVAPNSFUJOO-KWWHRFHDSA-N. The full InChI is InChI=1S/C53H75N9O13S/c1-7-31(4)46(53(75)56-36(28-63)24-33-11-9-8-10-12-33)62-50(72)41(25-34-13-17-37(66)18-14-34)57-44(68)27-55-47(69)40(23-30(2)3)59-51(73)43(29-64)61-49(71)42(26-35-15-19-38(67)20-16-35)60-48(70)39(21-22-76-6)58-52(74)45(54)32(5)65/h8-20,28,30-32,36,39-43,45-46,64-67H,7,21-27,29,54H2,1-6H3,(H,55,69)(H,56,75)(H,57,68)(H,58,74)(H,59,73)(H,60,70)(H,61,71)(H,62,72)/t31-,32+,36-,39-,40-,41-,42-,43-,45-,46-/m0/s1.

What are the key properties of (2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pentanamide?

(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pentanamide has a molecular weight of 1078.30 g/mol, XLogP of -0.62, 32 rotatable bonds, 13 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pentanamide is sourced from PubChem (CID 171905196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).