benzyl (2R,4S,6R)-6-[(1R)-1,2-diacetyloxy-3-[[4-[3-(hept-6-enoylamino)propoxy]-3,5-dimethylbenzoyl]amino]propyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyloxane-2-carboxylate

C47H65N3O13 — CID 170616023

IUPACbenzyl (2R,4S,6R)-6-[(1R)-1,2-diacetyloxy-3-[[4-[3-(hept-6-enoylamino)propoxy]-3,5-dimethylbenzoyl]amino]propyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyloxane-2-carboxylate
SMILESC=CCCCCC(=O)NCCCOc1c(C)cc(C(=O)NCC(OC(C)=O)[C@@H](OC(C)=O)[C@@H]2O[C@@](CC=C)(C(=O)OCc3ccccc3)C[C@H](O)C2NC(=O)OC(C)(C)C)cc1C
InChIInChI=1S/C47H65N3O13/c1-10-12-13-17-21-38(54)48-23-18-24-58-40-30(3)25-35(26-31(40)4)43(55)49-28-37(60-32(5)51)41(61-33(6)52)42-39(50-45(57)63-46(7,8)9)36(53)27-47(62-42,22-11-2)44(56)59-29-34-19-15-14-16-20-34/h10-11,14-16,19-20,25-26,36-37,39,41-42,53H,1-2,12-13,17-18,21-24,27-29H2,3-9H3,(H,48,54)(H,49,55)(H,50,57)/t36-,37?,39?,41+,42+,47+/m0/s1
InChIKeyUBHBJIBTUHQIAZ-SFWVKLSYSA-N
MW880.04 g/mol
LogP5.63
Rot. Bonds23

About benzyl (2R,4S,6R)-6-[(1R)-1,2-diacetyloxy-3-[[4-[3-(hept-6-enoylamino)propoxy]-3,5-dimethylbenzoyl]amino]propyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyloxane-2-carboxylate

benzyl (2R,4S,6R)-6-[(1R)-1,2-diacetyloxy-3-[[4-[3-(hept-6-enoylamino)propoxy]-3,5-dimethylbenzoyl]amino]propyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyloxane-2-carboxylate (PubChem CID 170616023) has the molecular formula C47H65N3O13 and a molecular weight of 880.04 g/mol. Its IUPAC name is benzyl (2R,4S,6R)-6-[(1R)-1,2-diacetyloxy-3-[[4-[3-(hept-6-enoylamino)propoxy]-3,5-dimethylbenzoyl]amino]propyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyloxane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,4S,6R)-6-[(1R)-1,2-diacetyloxy-3-[[4-[3-(hept-6-enoylamino)propoxy]-3,5-dimethylbenzoyl]amino]propyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyloxane-2-carboxylate
PubChem CID170616023
Molecular FormulaC47H65N3O13
Molecular Weight880.04 g/mol
Exact Mass879.45
IUPAC Namebenzyl (2R,4S,6R)-6-[(1R)-1,2-diacetyloxy-3-[[4-[3-(hept-6-enoylamino)propoxy]-3,5-dimethylbenzoyl]amino]propyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyloxane-2-carboxylate
SMILESC=CCCCCC(=O)NCCCOc1c(C)cc(C(=O)NCC(OC(C)=O)[C@@H](OC(C)=O)[C@@H]2O[C@@](CC=C)(C(=O)OCc3ccccc3)C[C@H](O)C2NC(=O)OC(C)(C)C)cc1C
InChIInChI=1S/C47H65N3O13/c1-10-12-13-17-21-38(54)48-23-18-24-58-40-30(3)25-35(26-31(40)4)43(55)49-28-37(60-32(5)51)41(61-33(6)52)42-39(50-45(57)63-46(7,8)9)36(53)27-47(62-42,22-11-2)44(56)59-29-34-19-15-14-16-20-34/h10-11,14-16,19-20,25-26,36-37,39,41-42,53H,1-2,12-13,17-18,21-24,27-29H2,3-9H3,(H,48,54)(H,49,55)(H,50,57)/t36-,37?,39?,41+,42+,47+/m0/s1
InChIKeyUBHBJIBTUHQIAZ-SFWVKLSYSA-N
XLogP5.63
TPSA214.12 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500880.04
LogP ≤ 55.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze benzyl (2R,4S,6R)-6-[(1R)-1,2-diacetyloxy-3-[[4-[3-(hept-6-enoylamino)propoxy]-3,5-dimethylbenzoyl]amino]propyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyloxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R,4S,6R)-6-[(1R)-1,2-diacetyloxy-3-[[4-[3-(hept-6-enoylamino)propoxy]-3,5-dimethylbenzoyl]amino]propyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyloxane-2-carboxylate?
The IUPAC name of benzyl (2R,4S,6R)-6-[(1R)-1,2-diacetyloxy-3-[[4-[3-(hept-6-enoylamino)propoxy]-3,5-dimethylbenzoyl]amino]propyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyloxane-2-carboxylate (CID 170616023) is benzyl (2R,4S,6R)-6-[(1R)-1,2-diacetyloxy-3-[[4-[3-(hept-6-enoylamino)propoxy]-3,5-dimethylbenzoyl]amino]propyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyloxane-2-carboxylate.
What is the SMILES notation for benzyl (2R,4S,6R)-6-[(1R)-1,2-diacetyloxy-3-[[4-[3-(hept-6-enoylamino)propoxy]-3,5-dimethylbenzoyl]amino]propyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyloxane-2-carboxylate?
The canonical SMILES for benzyl (2R,4S,6R)-6-[(1R)-1,2-diacetyloxy-3-[[4-[3-(hept-6-enoylamino)propoxy]-3,5-dimethylbenzoyl]amino]propyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyloxane-2-carboxylate is C=CCCCCC(=O)NCCCOc1c(C)cc(C(=O)NCC(OC(C)=O)[C@@H](OC(C)=O)[C@@H]2O[C@@](CC=C)(C(=O)OCc3ccccc3)C[C@H](O)C2NC(=O)OC(C)(C)C)cc1C.
What is the InChIKey of benzyl (2R,4S,6R)-6-[(1R)-1,2-diacetyloxy-3-[[4-[3-(hept-6-enoylamino)propoxy]-3,5-dimethylbenzoyl]amino]propyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyloxane-2-carboxylate?
The InChIKey is UBHBJIBTUHQIAZ-SFWVKLSYSA-N. The full InChI is InChI=1S/C47H65N3O13/c1-10-12-13-17-21-38(54)48-23-18-24-58-40-30(3)25-35(26-31(40)4)43(55)49-28-37(60-32(5)51)41(61-33(6)52)42-39(50-45(57)63-46(7,8)9)36(53)27-47(62-42,22-11-2)44(56)59-29-34-19-15-14-16-20-34/h10-11,14-16,19-20,25-26,36-37,39,41-42,53H,1-2,12-13,17-18,21-24,27-29H2,3-9H3,(H,48,54)(H,49,55)(H,50,57)/t36-,37?,39?,41+,42+,47+/m0/s1.
What are the key properties of benzyl (2R,4S,6R)-6-[(1R)-1,2-diacetyloxy-3-[[4-[3-(hept-6-enoylamino)propoxy]-3,5-dimethylbenzoyl]amino]propyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyloxane-2-carboxylate?
benzyl (2R,4S,6R)-6-[(1R)-1,2-diacetyloxy-3-[[4-[3-(hept-6-enoylamino)propoxy]-3,5-dimethylbenzoyl]amino]propyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyloxane-2-carboxylate has a molecular weight of 880.04 g/mol, XLogP of 5.63, 23 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,4S,6R)-6-[(1R)-1,2-diacetyloxy-3-[[4-[3-(hept-6-enoylamino)propoxy]-3,5-dimethylbenzoyl]amino]propyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enyloxane-2-carboxylate is sourced from PubChem (CID 170616023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).