(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoyl]amino]hexanoyl]amino]hexanoic acid

C50H97N5O8S — CID 175995693

About (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoyl]amino]hexanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoyl]amino]hexanoyl]amino]hexanoic acid (PubChem CID 175995693) has the molecular formula C50H97N5O8S and a molecular weight of 928.42 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoyl]amino]hexanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoyl]amino]hexanoyl]amino]hexanoic acid
• PubChem CID: 175995693
• Molecular Formula: C50H97N5O8S
• Molecular Weight: 928.42 g/mol
• Exact Mass: 927.71
• IUPAC Name: (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoyl]amino]hexanoyl]amino]hexanoic acid
• SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C50H97N5O8S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-35-46(56)62-39-42(63-47(57)36-28-26-24-22-20-18-16-14-12-10-8-6-4-2)40-64-41-43(53)48(58)54-44(33-29-31-37-51)49(59)55-45(50(60)61)34-30-32-38-52/h42-45H,3-41,51-53H2,1-2H3,(H,54,58)(H,55,59)(H,60,61)/t42-,43+,44+,45+/m1/s1
• InChIKey: NMLXEITXOVZGAN-VPQGMAAXSA-N
• XLogP: 9.78
• TPSA: 226.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 48
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	928.42
LogP ≤ 5	9.78
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoyl]amino]hexanoyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoyl]amino]hexanoyl]amino]hexanoic acid (CID 175995693) is (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoyl]amino]hexanoyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoyl]amino]hexanoyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoyl]amino]hexanoyl]amino]hexanoic acid is CCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoyl]amino]hexanoyl]amino]hexanoic acid?

The InChIKey is NMLXEITXOVZGAN-VPQGMAAXSA-N. The full InChI is InChI=1S/C50H97N5O8S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-35-46(56)62-39-42(63-47(57)36-28-26-24-22-20-18-16-14-12-10-8-6-4-2)40-64-41-43(53)48(58)54-44(33-29-31-37-51)49(59)55-45(50(60)61)34-30-32-38-52/h42-45H,3-41,51-53H2,1-2H3,(H,54,58)(H,55,59)(H,60,61)/t42-,43+,44+,45+/m1/s1.

What are the key properties of (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoyl]amino]hexanoyl]amino]hexanoic acid?

(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoyl]amino]hexanoyl]amino]hexanoic acid has a molecular weight of 928.42 g/mol, XLogP of 9.78, 48 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-[(2R)-2,3-di(hexadecanoyloxy)propyl]sulfanylpropanoyl]amino]hexanoyl]amino]hexanoic acid is sourced from PubChem (CID 175995693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).