2-[(2R)-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-2-(octanoylamino)-3-oxopropyl]sulfanylethyl hexadecanoate

C33H62N2O7S — CID 57384787

IUPAC2-[(2R)-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-2-(octanoylamino)-3-oxopropyl]sulfanylethyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCCSC[C@H](NC(=O)CCCCCCC)C(=O)N[C@@H](CO)C(=O)OC
InChIInChI=1S/C33H62N2O7S/c1-4-6-8-10-11-12-13-14-15-16-17-19-21-23-31(38)42-24-25-43-27-29(32(39)35-28(26-36)33(40)41-3)34-30(37)22-20-18-9-7-5-2/h28-29,36H,4-27H2,1-3H3,(H,34,37)(H,35,39)/t28-,29-/m0/s1
InChIKeyOCSAMTRBFHLEMP-VMPREFPWSA-N
MW630.93 g/mol
LogP6.24
Rot. Bonds30

About 2-[(2R)-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-2-(octanoylamino)-3-oxopropyl]sulfanylethyl hexadecanoate

2-[(2R)-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-2-(octanoylamino)-3-oxopropyl]sulfanylethyl hexadecanoate (PubChem CID 57384787) has the molecular formula C33H62N2O7S and a molecular weight of 630.93 g/mol. Its IUPAC name is 2-[(2R)-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-2-(octanoylamino)-3-oxopropyl]sulfanylethyl hexadecanoate.

Molecular Properties

Compound Name2-[(2R)-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-2-(octanoylamino)-3-oxopropyl]sulfanylethyl hexadecanoate
PubChem CID57384787
Molecular FormulaC33H62N2O7S
Molecular Weight630.93 g/mol
Exact Mass630.43
IUPAC Name2-[(2R)-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-2-(octanoylamino)-3-oxopropyl]sulfanylethyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCCSC[C@H](NC(=O)CCCCCCC)C(=O)N[C@@H](CO)C(=O)OC
InChIInChI=1S/C33H62N2O7S/c1-4-6-8-10-11-12-13-14-15-16-17-19-21-23-31(38)42-24-25-43-27-29(32(39)35-28(26-36)33(40)41-3)34-30(37)22-20-18-9-7-5-2/h28-29,36H,4-27H2,1-3H3,(H,34,37)(H,35,39)/t28-,29-/m0/s1
InChIKeyOCSAMTRBFHLEMP-VMPREFPWSA-N
XLogP6.24
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds30
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.93
LogP ≤ 56.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[(2R)-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-2-(octanoylamino)-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)-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-2-(octanoylamino)-3-oxopropyl]sulfanylethyl hexadecanoate?
The IUPAC name of 2-[(2R)-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-2-(octanoylamino)-3-oxopropyl]sulfanylethyl hexadecanoate (CID 57384787) is 2-[(2R)-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-2-(octanoylamino)-3-oxopropyl]sulfanylethyl hexadecanoate.
What is the SMILES notation for 2-[(2R)-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-2-(octanoylamino)-3-oxopropyl]sulfanylethyl hexadecanoate?
The canonical SMILES for 2-[(2R)-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-2-(octanoylamino)-3-oxopropyl]sulfanylethyl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCCSC[C@H](NC(=O)CCCCCCC)C(=O)N[C@@H](CO)C(=O)OC.
What is the InChIKey of 2-[(2R)-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-2-(octanoylamino)-3-oxopropyl]sulfanylethyl hexadecanoate?
The InChIKey is OCSAMTRBFHLEMP-VMPREFPWSA-N. The full InChI is InChI=1S/C33H62N2O7S/c1-4-6-8-10-11-12-13-14-15-16-17-19-21-23-31(38)42-24-25-43-27-29(32(39)35-28(26-36)33(40)41-3)34-30(37)22-20-18-9-7-5-2/h28-29,36H,4-27H2,1-3H3,(H,34,37)(H,35,39)/t28-,29-/m0/s1.
What are the key properties of 2-[(2R)-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-2-(octanoylamino)-3-oxopropyl]sulfanylethyl hexadecanoate?
2-[(2R)-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-2-(octanoylamino)-3-oxopropyl]sulfanylethyl hexadecanoate has a molecular weight of 630.93 g/mol, XLogP of 6.24, 30 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-3-[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]-2-(octanoylamino)-3-oxopropyl]sulfanylethyl hexadecanoate is sourced from PubChem (CID 57384787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).