(3S)-3-[[(3S)-3-[[(3R)-3-[[(2R,3S)-3-[[(3S)-3-[[(3S)-3-[[(3R)-3-amino-4-methylpentanoyl]amino]butanoyl]amino]-5-methylhexanoyl]amino]-2-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]-5-methylhexanoic acid

C38H71N7O9 — CID 101259007

About (3S)-3-[[(3S)-3-[[(3R)-3-[[(2R,3S)-3-[[(3S)-3-[[(3S)-3-[[(3R)-3-amino-4-methylpentanoyl]amino]butanoyl]amino]-5-methylhexanoyl]amino]-2-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]-5-methylhexanoic acid

(3S)-3-[[(3S)-3-[[(3R)-3-[[(2R,3S)-3-[[(3S)-3-[[(3S)-3-[[(3R)-3-amino-4-methylpentanoyl]amino]butanoyl]amino]-5-methylhexanoyl]amino]-2-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]-5-methylhexanoic acid (PubChem CID 101259007) has the molecular formula C38H71N7O9 and a molecular weight of 770.03 g/mol. Its IUPAC name is (3S)-3-[[(3S)-3-[[(3R)-3-[[(2R,3S)-3-[[(3S)-3-[[(3S)-3-[[(3R)-3-amino-4-methylpentanoyl]amino]butanoyl]amino]-5-methylhexanoyl]amino]-2-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]-5-methylhexanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(3S)-3-[[(3R)-3-[[(2R,3S)-3-[[(3S)-3-[[(3S)-3-[[(3R)-3-amino-4-methylpentanoyl]amino]butanoyl]amino]-5-methylhexanoyl]amino]-2-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]-5-methylhexanoic acid
• PubChem CID: 101259007
• Molecular Formula: C38H71N7O9
• Molecular Weight: 770.03 g/mol
• Exact Mass: 769.53
• IUPAC Name: (3S)-3-[[(3S)-3-[[(3R)-3-[[(2R,3S)-3-[[(3S)-3-[[(3S)-3-[[(3R)-3-amino-4-methylpentanoyl]amino]butanoyl]amino]-5-methylhexanoyl]amino]-2-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]-5-methylhexanoic acid
• SMILES: CC(C)C[C@@H](CC(=O)O)NC(=O)C[C@H](C)NC(=O)C[C@@H](NC(=O)[C@H](O)[C@H](C)NC(=O)C[C@H](CC(C)C)NC(=O)C[C@H](C)NC(=O)C[C@@H](N)C(C)C)C(C)C
• InChI: InChI=1S/C38H71N7O9/c1-20(2)12-27(43-31(46)14-24(9)40-34(49)18-29(39)22(5)6)16-33(48)42-26(11)37(53)38(54)45-30(23(7)8)19-35(50)41-25(10)15-32(47)44-28(13-21(3)4)17-36(51)52/h20-30,37,53H,12-19,39H2,1-11H3,(H,40,49)(H,41,50)(H,42,48)(H,43,46)(H,44,47)(H,45,54)(H,51,52)/t24-,25-,26-,27-,28-,29+,30+,37+/m0/s1
• InChIKey: FXYUMZURXSTSPE-NLDCDRIQSA-N
• XLogP: 1.47
• TPSA: 258.15 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 26
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.03
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(3S)-3-[[(3R)-3-[[(2R,3S)-3-[[(3S)-3-[[(3S)-3-[[(3R)-3-amino-4-methylpentanoyl]amino]butanoyl]amino]-5-methylhexanoyl]amino]-2-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]-5-methylhexanoic acid?

The IUPAC name of (3S)-3-[[(3S)-3-[[(3R)-3-[[(2R,3S)-3-[[(3S)-3-[[(3S)-3-[[(3R)-3-amino-4-methylpentanoyl]amino]butanoyl]amino]-5-methylhexanoyl]amino]-2-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]-5-methylhexanoic acid (CID 101259007) is (3S)-3-[[(3S)-3-[[(3R)-3-[[(2R,3S)-3-[[(3S)-3-[[(3S)-3-[[(3R)-3-amino-4-methylpentanoyl]amino]butanoyl]amino]-5-methylhexanoyl]amino]-2-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]-5-methylhexanoic acid.

What is the SMILES notation for (3S)-3-[[(3S)-3-[[(3R)-3-[[(2R,3S)-3-[[(3S)-3-[[(3S)-3-[[(3R)-3-amino-4-methylpentanoyl]amino]butanoyl]amino]-5-methylhexanoyl]amino]-2-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]-5-methylhexanoic acid?

The canonical SMILES for (3S)-3-[[(3S)-3-[[(3R)-3-[[(2R,3S)-3-[[(3S)-3-[[(3S)-3-[[(3R)-3-amino-4-methylpentanoyl]amino]butanoyl]amino]-5-methylhexanoyl]amino]-2-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]-5-methylhexanoic acid is CC(C)C[C@@H](CC(=O)O)NC(=O)C[C@H](C)NC(=O)C[C@@H](NC(=O)[C@H](O)[C@H](C)NC(=O)C[C@H](CC(C)C)NC(=O)C[C@H](C)NC(=O)C[C@@H](N)C(C)C)C(C)C.

What is the InChIKey of (3S)-3-[[(3S)-3-[[(3R)-3-[[(2R,3S)-3-[[(3S)-3-[[(3S)-3-[[(3R)-3-amino-4-methylpentanoyl]amino]butanoyl]amino]-5-methylhexanoyl]amino]-2-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]-5-methylhexanoic acid?

The InChIKey is FXYUMZURXSTSPE-NLDCDRIQSA-N. The full InChI is InChI=1S/C38H71N7O9/c1-20(2)12-27(43-31(46)14-24(9)40-34(49)18-29(39)22(5)6)16-33(48)42-26(11)37(53)38(54)45-30(23(7)8)19-35(50)41-25(10)15-32(47)44-28(13-21(3)4)17-36(51)52/h20-30,37,53H,12-19,39H2,1-11H3,(H,40,49)(H,41,50)(H,42,48)(H,43,46)(H,44,47)(H,45,54)(H,51,52)/t24-,25-,26-,27-,28-,29+,30+,37+/m0/s1.

What are the key properties of (3S)-3-[[(3S)-3-[[(3R)-3-[[(2R,3S)-3-[[(3S)-3-[[(3S)-3-[[(3R)-3-amino-4-methylpentanoyl]amino]butanoyl]amino]-5-methylhexanoyl]amino]-2-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]-5-methylhexanoic acid?

(3S)-3-[[(3S)-3-[[(3R)-3-[[(2R,3S)-3-[[(3S)-3-[[(3S)-3-[[(3R)-3-amino-4-methylpentanoyl]amino]butanoyl]amino]-5-methylhexanoyl]amino]-2-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]-5-methylhexanoic acid has a molecular weight of 770.03 g/mol, XLogP of 1.47, 26 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(3S)-3-[[(3R)-3-[[(2R,3S)-3-[[(3S)-3-[[(3S)-3-[[(3R)-3-amino-4-methylpentanoyl]amino]butanoyl]amino]-5-methylhexanoyl]amino]-2-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]butanoyl]amino]-5-methylhexanoic acid is sourced from PubChem (CID 101259007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).