(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-1-[(2S)-3-(4-hydroxyphenyl)-2-[[2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid

C36H53N9O11 — CID 25113130

About (2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-1-[(2S)-3-(4-hydroxyphenyl)-2-[[2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-1-[(2S)-3-(4-hydroxyphenyl)-2-[[2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid (PubChem CID 25113130) has the molecular formula C36H53N9O11 and a molecular weight of 787.87 g/mol. Its IUPAC name is (2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-1-[(2S)-3-(4-hydroxyphenyl)-2-[[2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-1-[(2S)-3-(4-hydroxyphenyl)-2-[[2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 25113130
• Molecular Formula: C36H53N9O11
• Molecular Weight: 787.87 g/mol
• Exact Mass: 787.39
• IUPAC Name: (2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-1-[(2S)-3-(4-hydroxyphenyl)-2-[[2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid
• SMILES: CC(C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1)C(=O)O
• InChI: InChI=1S/C36H53N9O11/c1-19(2)30(36(55)56)44-33(52)24(12-13-27(37)47)42-28(48)18-40-34(53)26-7-5-15-45(26)35(54)25(16-21-8-10-22(46)11-9-21)43-29(49)17-39-31(50)20(3)41-32(51)23-6-4-14-38-23/h8-11,19-20,23-26,30,38,46H,4-7,12-18H2,1-3H3,(H2,37,47)(H,39,50)(H,40,53)(H,41,51)(H,42,48)(H,43,49)(H,44,52)(H,55,56)/t20-,23-,24-,25-,26-,30-/m0/s1
• InChIKey: OSBBIWRLQYDACH-QELWWTEUSA-N
• XLogP: -3.12
• TPSA: 307.56 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	787.87
LogP ≤ 5	-3.12
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-1-[(2S)-3-(4-hydroxyphenyl)-2-[[2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of (2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-1-[(2S)-3-(4-hydroxyphenyl)-2-[[2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid (CID 25113130) is (2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-1-[(2S)-3-(4-hydroxyphenyl)-2-[[2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-1-[(2S)-3-(4-hydroxyphenyl)-2-[[2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-1-[(2S)-3-(4-hydroxyphenyl)-2-[[2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-1-[(2S)-3-(4-hydroxyphenyl)-2-[[2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid?

The InChIKey is OSBBIWRLQYDACH-QELWWTEUSA-N. The full InChI is InChI=1S/C36H53N9O11/c1-19(2)30(36(55)56)44-33(52)24(12-13-27(37)47)42-28(48)18-40-34(53)26-7-5-15-45(26)35(54)25(16-21-8-10-22(46)11-9-21)43-29(49)17-39-31(50)20(3)41-32(51)23-6-4-14-38-23/h8-11,19-20,23-26,30,38,46H,4-7,12-18H2,1-3H3,(H2,37,47)(H,39,50)(H,40,53)(H,41,51)(H,42,48)(H,43,49)(H,44,52)(H,55,56)/t20-,23-,24-,25-,26-,30-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-1-[(2S)-3-(4-hydroxyphenyl)-2-[[2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid?

(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-1-[(2S)-3-(4-hydroxyphenyl)-2-[[2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid has a molecular weight of 787.87 g/mol, XLogP of -3.12, 20 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-1-[(2S)-3-(4-hydroxyphenyl)-2-[[2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]acetyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 25113130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).