(3S)-3-[[(3R)-3-[[(3S)-3-[[(3S)-3-[(3R)-3-[[(3S)-3-[[(3S)-3-aminobutanoyl]amino]-5-methylhexanoyl]amino]-4-methylpentanoyl]oxybutanoyl]amino]-5-methylhexanoyl]amino]-4-methylpentanoyl]amino]butanoic acid

C38H70N6O9 — CID 102244278

IUPAC(3S)-3-[[(3R)-3-[[(3S)-3-[[(3S)-3-[(3R)-3-[[(3S)-3-[[(3S)-3-aminobutanoyl]amino]-5-methylhexanoyl]amino]-4-methylpentanoyl]oxybutanoyl]amino]-5-methylhexanoyl]amino]-4-methylpentanoyl]amino]butanoic acid
SMILESCC(C)C[C@@H](CC(=O)N[C@H](CC(=O)N[C@@H](C)CC(=O)O)C(C)C)NC(=O)C[C@H](C)OC(=O)C[C@@H](NC(=O)C[C@H](CC(C)C)NC(=O)C[C@H](C)N)C(C)C
InChIInChI=1S/C38H70N6O9/c1-21(2)12-28(41-32(45)14-25(9)39)17-35(48)44-31(24(7)8)20-38(52)53-27(11)16-33(46)42-29(13-22(3)4)18-34(47)43-30(23(5)6)19-36(49)40-26(10)15-37(50)51/h21-31H,12-20,39H2,1-11H3,(H,40,49)(H,41,45)(H,42,46)(H,43,47)(H,44,48)(H,50,51)/t25-,26-,27-,28-,29-,30+,31+/m0/s1
InChIKeyOJYOJHREHXALGO-FFZLRYLKSA-N
MW755.01 g/mol
LogP2.93
Rot. Bonds26

About (3S)-3-[[(3R)-3-[[(3S)-3-[[(3S)-3-[(3R)-3-[[(3S)-3-[[(3S)-3-aminobutanoyl]amino]-5-methylhexanoyl]amino]-4-methylpentanoyl]oxybutanoyl]amino]-5-methylhexanoyl]amino]-4-methylpentanoyl]amino]butanoic acid

(3S)-3-[[(3R)-3-[[(3S)-3-[[(3S)-3-[(3R)-3-[[(3S)-3-[[(3S)-3-aminobutanoyl]amino]-5-methylhexanoyl]amino]-4-methylpentanoyl]oxybutanoyl]amino]-5-methylhexanoyl]amino]-4-methylpentanoyl]amino]butanoic acid (PubChem CID 102244278) has the molecular formula C38H70N6O9 and a molecular weight of 755.01 g/mol. Its IUPAC name is (3S)-3-[[(3R)-3-[[(3S)-3-[[(3S)-3-[(3R)-3-[[(3S)-3-[[(3S)-3-aminobutanoyl]amino]-5-methylhexanoyl]amino]-4-methylpentanoyl]oxybutanoyl]amino]-5-methylhexanoyl]amino]-4-methylpentanoyl]amino]butanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(3R)-3-[[(3S)-3-[[(3S)-3-[(3R)-3-[[(3S)-3-[[(3S)-3-aminobutanoyl]amino]-5-methylhexanoyl]amino]-4-methylpentanoyl]oxybutanoyl]amino]-5-methylhexanoyl]amino]-4-methylpentanoyl]amino]butanoic acid
PubChem CID102244278
Molecular FormulaC38H70N6O9
Molecular Weight755.01 g/mol
Exact Mass754.52
IUPAC Name(3S)-3-[[(3R)-3-[[(3S)-3-[[(3S)-3-[(3R)-3-[[(3S)-3-[[(3S)-3-aminobutanoyl]amino]-5-methylhexanoyl]amino]-4-methylpentanoyl]oxybutanoyl]amino]-5-methylhexanoyl]amino]-4-methylpentanoyl]amino]butanoic acid
SMILESCC(C)C[C@@H](CC(=O)N[C@H](CC(=O)N[C@@H](C)CC(=O)O)C(C)C)NC(=O)C[C@H](C)OC(=O)C[C@@H](NC(=O)C[C@H](CC(C)C)NC(=O)C[C@H](C)N)C(C)C
InChIInChI=1S/C38H70N6O9/c1-21(2)12-28(41-32(45)14-25(9)39)17-35(48)44-31(24(7)8)20-38(52)53-27(11)16-33(46)42-29(13-22(3)4)18-34(47)43-30(23(5)6)19-36(49)40-26(10)15-37(50)51/h21-31H,12-20,39H2,1-11H3,(H,40,49)(H,41,45)(H,42,46)(H,43,47)(H,44,48)(H,50,51)/t25-,26-,27-,28-,29-,30+,31+/m0/s1
InChIKeyOJYOJHREHXALGO-FFZLRYLKSA-N
XLogP2.93
TPSA235.12 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.01
LogP ≤ 52.93
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze (3S)-3-[[(3R)-3-[[(3S)-3-[[(3S)-3-[(3R)-3-[[(3S)-3-[[(3S)-3-aminobutanoyl]amino]-5-methylhexanoyl]amino]-4-methylpentanoyl]oxybutanoyl]amino]-5-methylhexanoyl]amino]-4-methylpentanoyl]amino]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(3R)-3-[[(3S)-3-[[(3S)-3-[(3R)-3-[[(3S)-3-[[(3S)-3-aminobutanoyl]amino]-5-methylhexanoyl]amino]-4-methylpentanoyl]oxybutanoyl]amino]-5-methylhexanoyl]amino]-4-methylpentanoyl]amino]butanoic acid?
The IUPAC name of (3S)-3-[[(3R)-3-[[(3S)-3-[[(3S)-3-[(3R)-3-[[(3S)-3-[[(3S)-3-aminobutanoyl]amino]-5-methylhexanoyl]amino]-4-methylpentanoyl]oxybutanoyl]amino]-5-methylhexanoyl]amino]-4-methylpentanoyl]amino]butanoic acid (CID 102244278) is (3S)-3-[[(3R)-3-[[(3S)-3-[[(3S)-3-[(3R)-3-[[(3S)-3-[[(3S)-3-aminobutanoyl]amino]-5-methylhexanoyl]amino]-4-methylpentanoyl]oxybutanoyl]amino]-5-methylhexanoyl]amino]-4-methylpentanoyl]amino]butanoic acid.
What is the SMILES notation for (3S)-3-[[(3R)-3-[[(3S)-3-[[(3S)-3-[(3R)-3-[[(3S)-3-[[(3S)-3-aminobutanoyl]amino]-5-methylhexanoyl]amino]-4-methylpentanoyl]oxybutanoyl]amino]-5-methylhexanoyl]amino]-4-methylpentanoyl]amino]butanoic acid?
The canonical SMILES for (3S)-3-[[(3R)-3-[[(3S)-3-[[(3S)-3-[(3R)-3-[[(3S)-3-[[(3S)-3-aminobutanoyl]amino]-5-methylhexanoyl]amino]-4-methylpentanoyl]oxybutanoyl]amino]-5-methylhexanoyl]amino]-4-methylpentanoyl]amino]butanoic acid is CC(C)C[C@@H](CC(=O)N[C@H](CC(=O)N[C@@H](C)CC(=O)O)C(C)C)NC(=O)C[C@H](C)OC(=O)C[C@@H](NC(=O)C[C@H](CC(C)C)NC(=O)C[C@H](C)N)C(C)C.
What is the InChIKey of (3S)-3-[[(3R)-3-[[(3S)-3-[[(3S)-3-[(3R)-3-[[(3S)-3-[[(3S)-3-aminobutanoyl]amino]-5-methylhexanoyl]amino]-4-methylpentanoyl]oxybutanoyl]amino]-5-methylhexanoyl]amino]-4-methylpentanoyl]amino]butanoic acid?
The InChIKey is OJYOJHREHXALGO-FFZLRYLKSA-N. The full InChI is InChI=1S/C38H70N6O9/c1-21(2)12-28(41-32(45)14-25(9)39)17-35(48)44-31(24(7)8)20-38(52)53-27(11)16-33(46)42-29(13-22(3)4)18-34(47)43-30(23(5)6)19-36(49)40-26(10)15-37(50)51/h21-31H,12-20,39H2,1-11H3,(H,40,49)(H,41,45)(H,42,46)(H,43,47)(H,44,48)(H,50,51)/t25-,26-,27-,28-,29-,30+,31+/m0/s1.
What are the key properties of (3S)-3-[[(3R)-3-[[(3S)-3-[[(3S)-3-[(3R)-3-[[(3S)-3-[[(3S)-3-aminobutanoyl]amino]-5-methylhexanoyl]amino]-4-methylpentanoyl]oxybutanoyl]amino]-5-methylhexanoyl]amino]-4-methylpentanoyl]amino]butanoic acid?
(3S)-3-[[(3R)-3-[[(3S)-3-[[(3S)-3-[(3R)-3-[[(3S)-3-[[(3S)-3-aminobutanoyl]amino]-5-methylhexanoyl]amino]-4-methylpentanoyl]oxybutanoyl]amino]-5-methylhexanoyl]amino]-4-methylpentanoyl]amino]butanoic acid has a molecular weight of 755.01 g/mol, XLogP of 2.93, 26 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(3R)-3-[[(3S)-3-[[(3S)-3-[(3R)-3-[[(3S)-3-[[(3S)-3-aminobutanoyl]amino]-5-methylhexanoyl]amino]-4-methylpentanoyl]oxybutanoyl]amino]-5-methylhexanoyl]amino]-4-methylpentanoyl]amino]butanoic acid is sourced from PubChem (CID 102244278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).