3-[[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]propanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]methyl]benzoic acid

C36H51N5O9 — CID 56681734

IUPAC3-[[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]propanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]methyl]benzoic acid
SMILESCC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C36H51N5O9/c1-7-21(4)32(39-23(6)42)35(48)38-22(5)33(46)41-28(15-20(2)3)30(44)18-31(45)40-29(17-24-11-13-27(43)14-12-24)34(47)37-19-25-9-8-10-26(16-25)36(49)50/h8-14,16,20-22,28-30,32,43-44H,7,15,17-19H2,1-6H3,(H,37,47)(H,38,48)(H,39,42)(H,40,45)(H,41,46)(H,49,50)/t21-,22-,28-,29-,30-,32-/m0/s1
InChIKeyOYUWAAXUJRTVGW-DFNYOQGASA-N
MW697.83 g/mol
LogP1.77
Rot. Bonds19

About 3-[[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]propanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]methyl]benzoic acid

3-[[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]propanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]methyl]benzoic acid (PubChem CID 56681734) has the molecular formula C36H51N5O9 and a molecular weight of 697.83 g/mol. Its IUPAC name is 3-[[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]propanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]propanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]methyl]benzoic acid
PubChem CID56681734
Molecular FormulaC36H51N5O9
Molecular Weight697.83 g/mol
Exact Mass697.37
IUPAC Name3-[[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]propanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]methyl]benzoic acid
SMILESCC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C36H51N5O9/c1-7-21(4)32(39-23(6)42)35(48)38-22(5)33(46)41-28(15-20(2)3)30(44)18-31(45)40-29(17-24-11-13-27(43)14-12-24)34(47)37-19-25-9-8-10-26(16-25)36(49)50/h8-14,16,20-22,28-30,32,43-44H,7,15,17-19H2,1-6H3,(H,37,47)(H,38,48)(H,39,42)(H,40,45)(H,41,46)(H,49,50)/t21-,22-,28-,29-,30-,32-/m0/s1
InChIKeyOYUWAAXUJRTVGW-DFNYOQGASA-N
XLogP1.77
TPSA223.26 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.83
LogP ≤ 51.77
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 3-[[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]propanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]methyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]propanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]propanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]methyl]benzoic acid (CID 56681734) is 3-[[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]propanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]propanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]propanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]methyl]benzoic acid is CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]propanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]methyl]benzoic acid?
The InChIKey is OYUWAAXUJRTVGW-DFNYOQGASA-N. The full InChI is InChI=1S/C36H51N5O9/c1-7-21(4)32(39-23(6)42)35(48)38-22(5)33(46)41-28(15-20(2)3)30(44)18-31(45)40-29(17-24-11-13-27(43)14-12-24)34(47)37-19-25-9-8-10-26(16-25)36(49)50/h8-14,16,20-22,28-30,32,43-44H,7,15,17-19H2,1-6H3,(H,37,47)(H,38,48)(H,39,42)(H,40,45)(H,41,46)(H,49,50)/t21-,22-,28-,29-,30-,32-/m0/s1.
What are the key properties of 3-[[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]propanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]methyl]benzoic acid?
3-[[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]propanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]methyl]benzoic acid has a molecular weight of 697.83 g/mol, XLogP of 1.77, 19 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(2S)-2-[[(3S,4S)-4-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]propanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 56681734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).