[(3R,5S)-1-[(2S)-2-[3-(dimethylamino)propoxycarbonylamino]-3-methylbut-3-enoyl]-5-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate

C39H58BN5O8 — CID 89126742

IUPAC[(3R,5S)-1-[(2S)-2-[3-(dimethylamino)propoxycarbonylamino]-3-methylbut-3-enoyl]-5-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate
SMILESC=C(C)[C@H](NC(=O)OCCCN(C)C)C(=O)N1C[C@H](OC(=O)N2Cc3ccccc3C2)C[C@H]1C(=O)N[C@@H](CCC)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C39H58BN5O8/c1-9-13-32(40-52-31-19-27-18-30(38(27,4)5)39(31,6)53-40)41-34(46)29-20-28(51-37(49)44-21-25-14-10-11-15-26(25)22-44)23-45(29)35(47)33(24(2)3)42-36(48)50-17-12-16-43(7)8/h10-11,14-15,27-33H,2,9,12-13,16-23H2,1,3-8H3,(H,41,46)(H,42,48)/t27-,28+,29-,30-,31+,32-,33-,39-/m0/s1
InChIKeyADWHWLQFTTVBRX-WSVXXPFTSA-N
MW735.73 g/mol
LogP4.28
Rot. Bonds13

About [(3R,5S)-1-[(2S)-2-[3-(dimethylamino)propoxycarbonylamino]-3-methylbut-3-enoyl]-5-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate

[(3R,5S)-1-[(2S)-2-[3-(dimethylamino)propoxycarbonylamino]-3-methylbut-3-enoyl]-5-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate (PubChem CID 89126742) has the molecular formula C39H58BN5O8 and a molecular weight of 735.73 g/mol. Its IUPAC name is [(3R,5S)-1-[(2S)-2-[3-(dimethylamino)propoxycarbonylamino]-3-methylbut-3-enoyl]-5-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Name[(3R,5S)-1-[(2S)-2-[3-(dimethylamino)propoxycarbonylamino]-3-methylbut-3-enoyl]-5-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate
PubChem CID89126742
Molecular FormulaC39H58BN5O8
Molecular Weight735.73 g/mol
Exact Mass735.44
IUPAC Name[(3R,5S)-1-[(2S)-2-[3-(dimethylamino)propoxycarbonylamino]-3-methylbut-3-enoyl]-5-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate
SMILESC=C(C)[C@H](NC(=O)OCCCN(C)C)C(=O)N1C[C@H](OC(=O)N2Cc3ccccc3C2)C[C@H]1C(=O)N[C@@H](CCC)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C39H58BN5O8/c1-9-13-32(40-52-31-19-27-18-30(38(27,4)5)39(31,6)53-40)41-34(46)29-20-28(51-37(49)44-21-25-14-10-11-15-26(25)22-44)23-45(29)35(47)33(24(2)3)42-36(48)50-17-12-16-43(7)8/h10-11,14-15,27-33H,2,9,12-13,16-23H2,1,3-8H3,(H,41,46)(H,42,48)/t27-,28+,29-,30-,31+,32-,33-,39-/m0/s1
InChIKeyADWHWLQFTTVBRX-WSVXXPFTSA-N
XLogP4.28
TPSA138.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500735.73
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-1-[(2S)-2-[3-(dimethylamino)propoxycarbonylamino]-3-methylbut-3-enoyl]-5-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of [(3R,5S)-1-[(2S)-2-[3-(dimethylamino)propoxycarbonylamino]-3-methylbut-3-enoyl]-5-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate (CID 89126742) is [(3R,5S)-1-[(2S)-2-[3-(dimethylamino)propoxycarbonylamino]-3-methylbut-3-enoyl]-5-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for [(3R,5S)-1-[(2S)-2-[3-(dimethylamino)propoxycarbonylamino]-3-methylbut-3-enoyl]-5-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for [(3R,5S)-1-[(2S)-2-[3-(dimethylamino)propoxycarbonylamino]-3-methylbut-3-enoyl]-5-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate is C=C(C)[C@H](NC(=O)OCCCN(C)C)C(=O)N1C[C@H](OC(=O)N2Cc3ccccc3C2)C[C@H]1C(=O)N[C@@H](CCC)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.
What is the InChIKey of [(3R,5S)-1-[(2S)-2-[3-(dimethylamino)propoxycarbonylamino]-3-methylbut-3-enoyl]-5-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate?
The InChIKey is ADWHWLQFTTVBRX-WSVXXPFTSA-N. The full InChI is InChI=1S/C39H58BN5O8/c1-9-13-32(40-52-31-19-27-18-30(38(27,4)5)39(31,6)53-40)41-34(46)29-20-28(51-37(49)44-21-25-14-10-11-15-26(25)22-44)23-45(29)35(47)33(24(2)3)42-36(48)50-17-12-16-43(7)8/h10-11,14-15,27-33H,2,9,12-13,16-23H2,1,3-8H3,(H,41,46)(H,42,48)/t27-,28+,29-,30-,31+,32-,33-,39-/m0/s1.
What are the key properties of [(3R,5S)-1-[(2S)-2-[3-(dimethylamino)propoxycarbonylamino]-3-methylbut-3-enoyl]-5-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate?
[(3R,5S)-1-[(2S)-2-[3-(dimethylamino)propoxycarbonylamino]-3-methylbut-3-enoyl]-5-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate has a molecular weight of 735.73 g/mol, XLogP of 4.28, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-1-[(2S)-2-[3-(dimethylamino)propoxycarbonylamino]-3-methylbut-3-enoyl]-5-[[(1R)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]pyrrolidin-3-yl] 1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 89126742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).