(2S)-5-amino-2-[[(2S,3R)-2-[[2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid

C38H50N10O12 — CID 175909687

About (2S)-5-amino-2-[[(2S,3R)-2-[[2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid

(2S)-5-amino-2-[[(2S,3R)-2-[[2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid (PubChem CID 175909687) has the molecular formula C38H50N10O12 and a molecular weight of 838.88 g/mol. Its IUPAC name is (2S)-5-amino-2-[[(2S,3R)-2-[[2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-amino-2-[[(2S,3R)-2-[[2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 175909687
• Molecular Formula: C38H50N10O12
• Molecular Weight: 838.88 g/mol
• Exact Mass: 838.36
• IUPAC Name: (2S)-5-amino-2-[[(2S,3R)-2-[[2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
• SMILES: C[C@@H](O)[C@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)O
• InChI: InChI=1S/C38H50N10O12/c1-19(49)33(37(58)46-27(38(59)60)11-13-30(41)52)48-32(54)18-43-35(56)26(10-12-29(40)51)45-31(53)17-44-36(57)28(15-21-16-42-25-5-3-2-4-23(21)25)47-34(55)24(39)14-20-6-8-22(50)9-7-20/h2-9,16,19,24,26-28,33,42,49-50H,10-15,17-18,39H2,1H3,(H2,40,51)(H2,41,52)(H,43,56)(H,44,57)(H,45,53)(H,46,58)(H,47,55)(H,48,54)(H,59,60)/t19-,24+,26+,27+,28+,33+/m1/s1
• InChIKey: XROTXSGURLHUTN-PFJOVWHSSA-N
• XLogP: -3.85
• TPSA: 380.35 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	838.88
LogP ≤ 5	-3.85
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[[(2S,3R)-2-[[2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-5-amino-2-[[(2S,3R)-2-[[2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid (CID 175909687) is (2S)-5-amino-2-[[(2S,3R)-2-[[2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-5-amino-2-[[(2S,3R)-2-[[2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-5-amino-2-[[(2S,3R)-2-[[2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid is C[C@@H](O)[C@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)O.

What is the InChIKey of (2S)-5-amino-2-[[(2S,3R)-2-[[2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid?

The InChIKey is XROTXSGURLHUTN-PFJOVWHSSA-N. The full InChI is InChI=1S/C38H50N10O12/c1-19(49)33(37(58)46-27(38(59)60)11-13-30(41)52)48-32(54)18-43-35(56)26(10-12-29(40)51)45-31(53)17-44-36(57)28(15-21-16-42-25-5-3-2-4-23(21)25)47-34(55)24(39)14-20-6-8-22(50)9-7-20/h2-9,16,19,24,26-28,33,42,49-50H,10-15,17-18,39H2,1H3,(H2,40,51)(H2,41,52)(H,43,56)(H,44,57)(H,45,53)(H,46,58)(H,47,55)(H,48,54)(H,59,60)/t19-,24+,26+,27+,28+,33+/m1/s1.

What are the key properties of (2S)-5-amino-2-[[(2S,3R)-2-[[2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid?

(2S)-5-amino-2-[[(2S,3R)-2-[[2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid has a molecular weight of 838.88 g/mol, XLogP of -3.85, 24 rotatable bonds, 13 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-amino-2-[[(2S,3R)-2-[[2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 175909687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).