ethyl (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[benzylcarbamoyl-[(Z)-octadec-9-enyl]amino]propanoate

C44H66N2O7 — CID 6478713

IUPACethyl (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[benzylcarbamoyl-[(Z)-octadec-9-enyl]amino]propanoate
SMILESCCCCCCCC/C=C\CCCCCCCCN(C(=O)NCc1ccccc1)[C@@H](CC(=O)OCC)C1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1Oc1ccccc1
InChIInChI=1S/C44H66N2O7/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-32-46(43(48)45-34-35-28-23-21-24-29-35)37(33-38(47)49-6-2)39-40(50-36-30-25-22-26-31-36)41-42(51-39)53-44(3,4)52-41/h13-14,21-26,28-31,37,39-42H,5-12,15-20,27,32-34H2,1-4H3,(H,45,48)/b14-13-/t37-,39?,40-,41+,42+/m0/s1
InChIKeyPLHNMQKKKCXVPG-QNKMLJAZSA-N
MW735.02 g/mol
LogP9.88
Rot. Bonds25

About ethyl (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[benzylcarbamoyl-[(Z)-octadec-9-enyl]amino]propanoate

ethyl (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[benzylcarbamoyl-[(Z)-octadec-9-enyl]amino]propanoate (PubChem CID 6478713) has the molecular formula C44H66N2O7 and a molecular weight of 735.02 g/mol. Its IUPAC name is ethyl (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[benzylcarbamoyl-[(Z)-octadec-9-enyl]amino]propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[benzylcarbamoyl-[(Z)-octadec-9-enyl]amino]propanoate
PubChem CID6478713
Molecular FormulaC44H66N2O7
Molecular Weight735.02 g/mol
Exact Mass734.49
IUPAC Nameethyl (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[benzylcarbamoyl-[(Z)-octadec-9-enyl]amino]propanoate
SMILESCCCCCCCC/C=C\CCCCCCCCN(C(=O)NCc1ccccc1)[C@@H](CC(=O)OCC)C1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1Oc1ccccc1
InChIInChI=1S/C44H66N2O7/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-32-46(43(48)45-34-35-28-23-21-24-29-35)37(33-38(47)49-6-2)39-40(50-36-30-25-22-26-31-36)41-42(51-39)53-44(3,4)52-41/h13-14,21-26,28-31,37,39-42H,5-12,15-20,27,32-34H2,1-4H3,(H,45,48)/b14-13-/t37-,39?,40-,41+,42+/m0/s1
InChIKeyPLHNMQKKKCXVPG-QNKMLJAZSA-N
XLogP9.88
TPSA95.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.02
LogP ≤ 59.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[benzylcarbamoyl-[(Z)-octadec-9-enyl]amino]propanoate with MolForge

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Related Compounds

ethyl (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[butyl-[(4-fluorophenyl)carbamoyl]amino]propanoate
CID 508354
ethyl (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[dodecyl-[(4-fluorophenyl)carbamoyl]amino]propanoate
CID 508356
ethyl 3-[(3aR,5R,6S,6aR)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(benzylamino)propanoate
CID 497032
(6S)-3-benzyl-1-cyclopropyl-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]hexahydropyrimidine-2,4-dione
CID 508370
(6S)-3-benzyl-6-[(6S)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-[(Z)-octadec-9-enyl]hexahydropyrimidine-2,4-dione
CID 6478715
Ethyl (3S)-3-((4S,1R,5R)-7,7-dimethyl-4-phenoxy-2,6,8-trioxabicyclo[3.3.0]oct-3-yl)-3-{[(3-acetylphenyl)amino]-N-cyclopropylcarbonylamino}propanoate
CID 508351
ethyl (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[benzylcarbamoyl(cyclopropyl)amino]propanoate
CID 508353
Ethyl (3S)-3-((4S,1R,5R)-7,7-dimethyl-4-phenoxy-2,6,8-trioxabicyclo[3.3.0]oct-3-yl)-3-{[(3-acetylphenyl)amino]-N-dodecylcarbonylamino}propanoate
CID 508355
ethyl (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[benzylcarbamoyl(dodecyl)amino]propanoate
CID 508358
ethyl (3S)-3-[(3aR,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[benzylcarbamoyl-[(Z)-octadec-9-enyl]amino]propanoate
CID 6478712
(2S,3R)-N-[(1S)-1-[(3aS,5S,6R,6aS)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-amino-3-oxopropyl]-2-[benzylcarbamoyl-[2-(4-methoxyphenyl)ethyl]amino]-3-methylpentanamide
CID 76308583
(2S,3R)-N-[(1S)-1-[(3aS,5S,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-amino-3-oxopropyl]-2-[benzylcarbamoyl-[2-(4-methoxyphenyl)ethyl]amino]-3-methylpentanamide
CID 76308602

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[benzylcarbamoyl-[(Z)-octadec-9-enyl]amino]propanoate?
The IUPAC name of ethyl (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[benzylcarbamoyl-[(Z)-octadec-9-enyl]amino]propanoate (CID 6478713) is ethyl (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[benzylcarbamoyl-[(Z)-octadec-9-enyl]amino]propanoate.
What is the SMILES notation for ethyl (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[benzylcarbamoyl-[(Z)-octadec-9-enyl]amino]propanoate?
The canonical SMILES for ethyl (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[benzylcarbamoyl-[(Z)-octadec-9-enyl]amino]propanoate is CCCCCCCC/C=C\CCCCCCCCN(C(=O)NCc1ccccc1)[C@@H](CC(=O)OCC)C1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1Oc1ccccc1.
What is the InChIKey of ethyl (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[benzylcarbamoyl-[(Z)-octadec-9-enyl]amino]propanoate?
The InChIKey is PLHNMQKKKCXVPG-QNKMLJAZSA-N. The full InChI is InChI=1S/C44H66N2O7/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-32-46(43(48)45-34-35-28-23-21-24-29-35)37(33-38(47)49-6-2)39-40(50-36-30-25-22-26-31-36)41-42(51-39)53-44(3,4)52-41/h13-14,21-26,28-31,37,39-42H,5-12,15-20,27,32-34H2,1-4H3,(H,45,48)/b14-13-/t37-,39?,40-,41+,42+/m0/s1.
What are the key properties of ethyl (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[benzylcarbamoyl-[(Z)-octadec-9-enyl]amino]propanoate?
ethyl (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[benzylcarbamoyl-[(Z)-octadec-9-enyl]amino]propanoate has a molecular weight of 735.02 g/mol, XLogP of 9.88, 25 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[benzylcarbamoyl-[(Z)-octadec-9-enyl]amino]propanoate is sourced from PubChem (CID 6478713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).