(3R)-6-amino-3-[[(3S)-3-[[(3S)-3-[[(3R)-6-amino-3-(dodecanoylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid

C36H70N6O6 — CID 53319419

IUPAC(3R)-6-amino-3-[[(3S)-3-[[(3S)-3-[[(3R)-6-amino-3-(dodecanoylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
SMILESCCCCCCCCCCCC(=O)N[C@H](CCCN)CC(=O)N[C@@H](CC(=O)N[C@@H](CC(=O)N[C@H](CCCN)CC(=O)O)C(C)C)C(C)C
InChIInChI=1S/C36H70N6O6/c1-6-7-8-9-10-11-12-13-14-19-32(43)39-28(17-15-20-37)22-33(44)41-31(27(4)5)25-35(46)42-30(26(2)3)24-34(45)40-29(18-16-21-38)23-36(47)48/h26-31H,6-25,37-38H2,1-5H3,(H,39,43)(H,40,45)(H,41,44)(H,42,46)(H,47,48)/t28-,29-,30+,31+/m1/s1
InChIKeySSKRPHDOBXCUHF-VKONIRKNSA-N
MW682.99 g/mol
LogP4.28
Rot. Bonds30

About (3R)-6-amino-3-[[(3S)-3-[[(3S)-3-[[(3R)-6-amino-3-(dodecanoylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid

(3R)-6-amino-3-[[(3S)-3-[[(3S)-3-[[(3R)-6-amino-3-(dodecanoylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid (PubChem CID 53319419) has the molecular formula C36H70N6O6 and a molecular weight of 682.99 g/mol. Its IUPAC name is (3R)-6-amino-3-[[(3S)-3-[[(3S)-3-[[(3R)-6-amino-3-(dodecanoylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(3R)-6-amino-3-[[(3S)-3-[[(3S)-3-[[(3R)-6-amino-3-(dodecanoylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
PubChem CID53319419
Molecular FormulaC36H70N6O6
Molecular Weight682.99 g/mol
Exact Mass682.54
IUPAC Name(3R)-6-amino-3-[[(3S)-3-[[(3S)-3-[[(3R)-6-amino-3-(dodecanoylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
SMILESCCCCCCCCCCCC(=O)N[C@H](CCCN)CC(=O)N[C@@H](CC(=O)N[C@@H](CC(=O)N[C@H](CCCN)CC(=O)O)C(C)C)C(C)C
InChIInChI=1S/C36H70N6O6/c1-6-7-8-9-10-11-12-13-14-19-32(43)39-28(17-15-20-37)22-33(44)41-31(27(4)5)25-35(46)42-30(26(2)3)24-34(45)40-29(18-16-21-38)23-36(47)48/h26-31H,6-25,37-38H2,1-5H3,(H,39,43)(H,40,45)(H,41,44)(H,42,46)(H,47,48)/t28-,29-,30+,31+/m1/s1
InChIKeySSKRPHDOBXCUHF-VKONIRKNSA-N
XLogP4.28
TPSA205.74 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds30
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.99
LogP ≤ 54.28
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3R)-6-amino-3-[[(3S)-3-[[(3S)-3-[[(3R)-6-amino-3-(dodecanoylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-6-amino-3-[[(3S)-3-[[(3S)-3-[[(3R)-6-amino-3-(dodecanoylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid?
The IUPAC name of (3R)-6-amino-3-[[(3S)-3-[[(3S)-3-[[(3R)-6-amino-3-(dodecanoylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid (CID 53319419) is (3R)-6-amino-3-[[(3S)-3-[[(3S)-3-[[(3R)-6-amino-3-(dodecanoylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid.
What is the SMILES notation for (3R)-6-amino-3-[[(3S)-3-[[(3S)-3-[[(3R)-6-amino-3-(dodecanoylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid?
The canonical SMILES for (3R)-6-amino-3-[[(3S)-3-[[(3S)-3-[[(3R)-6-amino-3-(dodecanoylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid is CCCCCCCCCCCC(=O)N[C@H](CCCN)CC(=O)N[C@@H](CC(=O)N[C@@H](CC(=O)N[C@H](CCCN)CC(=O)O)C(C)C)C(C)C.
What is the InChIKey of (3R)-6-amino-3-[[(3S)-3-[[(3S)-3-[[(3R)-6-amino-3-(dodecanoylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid?
The InChIKey is SSKRPHDOBXCUHF-VKONIRKNSA-N. The full InChI is InChI=1S/C36H70N6O6/c1-6-7-8-9-10-11-12-13-14-19-32(43)39-28(17-15-20-37)22-33(44)41-31(27(4)5)25-35(46)42-30(26(2)3)24-34(45)40-29(18-16-21-38)23-36(47)48/h26-31H,6-25,37-38H2,1-5H3,(H,39,43)(H,40,45)(H,41,44)(H,42,46)(H,47,48)/t28-,29-,30+,31+/m1/s1.
What are the key properties of (3R)-6-amino-3-[[(3S)-3-[[(3S)-3-[[(3R)-6-amino-3-(dodecanoylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid?
(3R)-6-amino-3-[[(3S)-3-[[(3S)-3-[[(3R)-6-amino-3-(dodecanoylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid has a molecular weight of 682.99 g/mol, XLogP of 4.28, 30 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-amino-3-[[(3S)-3-[[(3S)-3-[[(3R)-6-amino-3-(dodecanoylamino)hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid is sourced from PubChem (CID 53319419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).