2-[(2R)-2-acetamido-3-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-3-oxopropyl]sulfanylethyl hexadecanoate

C30H57N3O6S — CID 71764069

IUPAC2-[(2R)-2-acetamido-3-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-3-oxopropyl]sulfanylethyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCCSC[C@H](NC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)OC
InChIInChI=1S/C30H57N3O6S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-28(35)39-22-23-40-24-27(32-25(2)34)29(36)33-26(30(37)38-3)19-17-18-21-31/h26-27H,4-24,31H2,1-3H3,(H,32,34)(H,33,36)/t26-,27-/m0/s1
InChIKeyMTLOMPUZDDYFIL-SVBPBHIXSA-N
MW587.87 g/mol
LogP5.04
Rot. Bonds27

About 2-[(2R)-2-acetamido-3-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-3-oxopropyl]sulfanylethyl hexadecanoate

2-[(2R)-2-acetamido-3-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-3-oxopropyl]sulfanylethyl hexadecanoate (PubChem CID 71764069) has the molecular formula C30H57N3O6S and a molecular weight of 587.87 g/mol. Its IUPAC name is 2-[(2R)-2-acetamido-3-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-3-oxopropyl]sulfanylethyl hexadecanoate.

Molecular Properties

Compound Name2-[(2R)-2-acetamido-3-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-3-oxopropyl]sulfanylethyl hexadecanoate
PubChem CID71764069
Molecular FormulaC30H57N3O6S
Molecular Weight587.87 g/mol
Exact Mass587.40
IUPAC Name2-[(2R)-2-acetamido-3-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-3-oxopropyl]sulfanylethyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCCSC[C@H](NC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)OC
InChIInChI=1S/C30H57N3O6S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-28(35)39-22-23-40-24-27(32-25(2)34)29(36)33-26(30(37)38-3)19-17-18-21-31/h26-27H,4-24,31H2,1-3H3,(H,32,34)(H,33,36)/t26-,27-/m0/s1
InChIKeyMTLOMPUZDDYFIL-SVBPBHIXSA-N
XLogP5.04
TPSA136.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds27
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.87
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[(2R)-2-acetamido-3-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-3-oxopropyl]sulfanylethyl hexadecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-acetamido-3-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-3-oxopropyl]sulfanylethyl hexadecanoate?
The IUPAC name of 2-[(2R)-2-acetamido-3-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-3-oxopropyl]sulfanylethyl hexadecanoate (CID 71764069) is 2-[(2R)-2-acetamido-3-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-3-oxopropyl]sulfanylethyl hexadecanoate.
What is the SMILES notation for 2-[(2R)-2-acetamido-3-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-3-oxopropyl]sulfanylethyl hexadecanoate?
The canonical SMILES for 2-[(2R)-2-acetamido-3-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-3-oxopropyl]sulfanylethyl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCCSC[C@H](NC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)OC.
What is the InChIKey of 2-[(2R)-2-acetamido-3-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-3-oxopropyl]sulfanylethyl hexadecanoate?
The InChIKey is MTLOMPUZDDYFIL-SVBPBHIXSA-N. The full InChI is InChI=1S/C30H57N3O6S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-28(35)39-22-23-40-24-27(32-25(2)34)29(36)33-26(30(37)38-3)19-17-18-21-31/h26-27H,4-24,31H2,1-3H3,(H,32,34)(H,33,36)/t26-,27-/m0/s1.
What are the key properties of 2-[(2R)-2-acetamido-3-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-3-oxopropyl]sulfanylethyl hexadecanoate?
2-[(2R)-2-acetamido-3-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-3-oxopropyl]sulfanylethyl hexadecanoate has a molecular weight of 587.87 g/mol, XLogP of 5.04, 27 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-acetamido-3-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-3-oxopropyl]sulfanylethyl hexadecanoate is sourced from PubChem (CID 71764069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).