[(2R)-1-[(2R)-2-amino-3-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(6-amino-3,6-dioxohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-hydroxy-3-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-5-tetradecoxycarbonyloxypentan-2-yl] pentadecanoate

C72H137N3O22S — CID 167669166

IUPAC[(2R)-1-[(2R)-2-amino-3-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(6-amino-3,6-dioxohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-hydroxy-3-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-5-tetradecoxycarbonyloxypentan-2-yl] pentadecanoate
SMILESCCCCCCCCCCCCCCOC(=O)OCCC[C@H](CSC[C@H](N)C(=O)N[C@@H](CO)C(=O)CCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)CCC(N)=O)OC(=O)CCCCCCCCCCCCCC
InChIInChI=1S/C72H137N3O22S/c1-3-5-7-9-11-13-15-17-19-21-23-25-31-70(80)97-65(29-27-37-96-72(82)95-36-26-24-22-20-18-16-14-12-10-8-6-4-2)62-98-63-66(73)71(81)75-67(61-76)68(78)30-28-35-83-39-41-85-43-45-87-47-49-89-51-53-91-55-57-93-59-60-94-58-56-92-54-52-90-50-48-88-46-44-86-42-40-84-38-34-64(77)32-33-69(74)79/h65-67,76H,3-63,73H2,1-2H3,(H2,74,79)(H,75,81)/t65-,66+,67+/m1/s1
InChIKeyTVSGYBRBWKZRJJ-AQPXWTNTSA-N
MW1428.95 g/mol
LogP9.93
Rot. Bonds82

About [(2R)-1-[(2R)-2-amino-3-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(6-amino-3,6-dioxohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-hydroxy-3-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-5-tetradecoxycarbonyloxypentan-2-yl] pentadecanoate

[(2R)-1-[(2R)-2-amino-3-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(6-amino-3,6-dioxohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-hydroxy-3-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-5-tetradecoxycarbonyloxypentan-2-yl] pentadecanoate (PubChem CID 167669166) has the molecular formula C72H137N3O22S and a molecular weight of 1428.95 g/mol. Its IUPAC name is [(2R)-1-[(2R)-2-amino-3-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(6-amino-3,6-dioxohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-hydroxy-3-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-5-tetradecoxycarbonyloxypentan-2-yl] pentadecanoate.

Molecular Properties

Compound Name[(2R)-1-[(2R)-2-amino-3-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(6-amino-3,6-dioxohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-hydroxy-3-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-5-tetradecoxycarbonyloxypentan-2-yl] pentadecanoate
PubChem CID167669166
Molecular FormulaC72H137N3O22S
Molecular Weight1428.95 g/mol
Exact Mass1427.94
IUPAC Name[(2R)-1-[(2R)-2-amino-3-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(6-amino-3,6-dioxohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-hydroxy-3-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-5-tetradecoxycarbonyloxypentan-2-yl] pentadecanoate
SMILESCCCCCCCCCCCCCCOC(=O)OCCC[C@H](CSC[C@H](N)C(=O)N[C@@H](CO)C(=O)CCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)CCC(N)=O)OC(=O)CCCCCCCCCCCCCC
InChIInChI=1S/C72H137N3O22S/c1-3-5-7-9-11-13-15-17-19-21-23-25-31-70(80)97-65(29-27-37-96-72(82)95-36-26-24-22-20-18-16-14-12-10-8-6-4-2)62-98-63-66(73)71(81)75-67(61-76)68(78)30-28-35-83-39-41-85-43-45-87-47-49-89-51-53-91-55-57-93-59-60-94-58-56-92-54-52-90-50-48-88-46-44-86-42-40-84-38-34-64(77)32-33-69(74)79/h65-67,76H,3-63,73H2,1-2H3,(H2,74,79)(H,75,81)/t65-,66+,67+/m1/s1
InChIKeyTVSGYBRBWKZRJJ-AQPXWTNTSA-N
XLogP9.93
TPSA325.17 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds82
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001428.95
LogP ≤ 59.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze [(2R)-1-[(2R)-2-amino-3-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(6-amino-3,6-dioxohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-hydroxy-3-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-5-tetradecoxycarbonyloxypentan-2-yl] pentadecanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2R)-2-amino-3-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(6-amino-3,6-dioxohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-hydroxy-3-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-5-tetradecoxycarbonyloxypentan-2-yl] pentadecanoate?
The IUPAC name of [(2R)-1-[(2R)-2-amino-3-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(6-amino-3,6-dioxohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-hydroxy-3-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-5-tetradecoxycarbonyloxypentan-2-yl] pentadecanoate (CID 167669166) is [(2R)-1-[(2R)-2-amino-3-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(6-amino-3,6-dioxohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-hydroxy-3-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-5-tetradecoxycarbonyloxypentan-2-yl] pentadecanoate.
What is the SMILES notation for [(2R)-1-[(2R)-2-amino-3-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(6-amino-3,6-dioxohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-hydroxy-3-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-5-tetradecoxycarbonyloxypentan-2-yl] pentadecanoate?
The canonical SMILES for [(2R)-1-[(2R)-2-amino-3-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(6-amino-3,6-dioxohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-hydroxy-3-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-5-tetradecoxycarbonyloxypentan-2-yl] pentadecanoate is CCCCCCCCCCCCCCOC(=O)OCCC[C@H](CSC[C@H](N)C(=O)N[C@@H](CO)C(=O)CCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)CCC(N)=O)OC(=O)CCCCCCCCCCCCCC.
What is the InChIKey of [(2R)-1-[(2R)-2-amino-3-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(6-amino-3,6-dioxohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-hydroxy-3-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-5-tetradecoxycarbonyloxypentan-2-yl] pentadecanoate?
The InChIKey is TVSGYBRBWKZRJJ-AQPXWTNTSA-N. The full InChI is InChI=1S/C72H137N3O22S/c1-3-5-7-9-11-13-15-17-19-21-23-25-31-70(80)97-65(29-27-37-96-72(82)95-36-26-24-22-20-18-16-14-12-10-8-6-4-2)62-98-63-66(73)71(81)75-67(61-76)68(78)30-28-35-83-39-41-85-43-45-87-47-49-89-51-53-91-55-57-93-59-60-94-58-56-92-54-52-90-50-48-88-46-44-86-42-40-84-38-34-64(77)32-33-69(74)79/h65-67,76H,3-63,73H2,1-2H3,(H2,74,79)(H,75,81)/t65-,66+,67+/m1/s1.
What are the key properties of [(2R)-1-[(2R)-2-amino-3-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(6-amino-3,6-dioxohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-hydroxy-3-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-5-tetradecoxycarbonyloxypentan-2-yl] pentadecanoate?
[(2R)-1-[(2R)-2-amino-3-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(6-amino-3,6-dioxohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-hydroxy-3-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-5-tetradecoxycarbonyloxypentan-2-yl] pentadecanoate has a molecular weight of 1428.95 g/mol, XLogP of 9.93, 82 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(2R)-2-amino-3-[[(2S)-6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(6-amino-3,6-dioxohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1-hydroxy-3-oxohexan-2-yl]amino]-3-oxopropyl]sulfanyl-5-tetradecoxycarbonyloxypentan-2-yl] pentadecanoate is sourced from PubChem (CID 167669166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).