[(3R,5S)-1-[(2S)-2-(ethoxycarbonylamino)-3,3-dimethylbutanoyl]-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

C37H55BN4O8 — CID 45485703

IUPAC[(3R,5S)-1-[(2S)-2-(ethoxycarbonylamino)-3,3-dimethylbutanoyl]-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
SMILESCCC[C@H](NC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3ccccc3C2)CN1C(=O)[C@@H](NC(=O)OCC)C(C)(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C37H55BN4O8/c1-9-13-29(38-49-28-17-24-16-27(36(24,6)7)37(28,8)50-38)39-31(43)26-18-25(48-34(46)41-19-22-14-11-12-15-23(22)20-41)21-42(26)32(44)30(35(3,4)5)40-33(45)47-10-2/h11-12,14-15,24-30H,9-10,13,16-21H2,1-8H3,(H,39,43)(H,40,45)/t24-,25+,26-,27-,28+,29-,30+,37-/m0/s1
InChIKeyNHZYMJLBWNFQMQ-FEFFPQPASA-N
MW694.68 g/mol
LogP4.82
Rot. Bonds9

About [(3R,5S)-1-[(2S)-2-(ethoxycarbonylamino)-3,3-dimethylbutanoyl]-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-(ethoxycarbonylamino)-3,3-dimethylbutanoyl]-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 45485703) has the molecular formula C37H55BN4O8 and a molecular weight of 694.68 g/mol. Its IUPAC name is [(3R,5S)-1-[(2S)-2-(ethoxycarbonylamino)-3,3-dimethylbutanoyl]-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-(ethoxycarbonylamino)-3,3-dimethylbutanoyl]-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 CID45485703
Molecular FormulaC37H55BN4O8
Molecular Weight694.68 g/mol
Exact Mass694.41
IUPAC Name[(3R,5S)-1-[(2S)-2-(ethoxycarbonylamino)-3,3-dimethylbutanoyl]-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
SMILESCCC[C@H](NC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3ccccc3C2)CN1C(=O)[C@@H](NC(=O)OCC)C(C)(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C37H55BN4O8/c1-9-13-29(38-49-28-17-24-16-27(36(24,6)7)37(28,8)50-38)39-31(43)26-18-25(48-34(46)41-19-22-14-11-12-15-23(22)20-41)21-42(26)32(44)30(35(3,4)5)40-33(45)47-10-2/h11-12,14-15,24-30H,9-10,13,16-21H2,1-8H3,(H,39,43)(H,40,45)/t24-,25+,26-,27-,28+,29-,30+,37-/m0/s1
InChIKeyNHZYMJLBWNFQMQ-FEFFPQPASA-N
XLogP4.82
TPSA135.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.68
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3R,5S)-1-[(2S)-2-(ethoxycarbonylamino)-3,3-dimethylbutanoyl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-1-[(2S)-2-(ethoxycarbonylamino)-3,3-dimethylbutanoyl]-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-(ethoxycarbonylamino)-3,3-dimethylbutanoyl]-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 45485703) is [(3R,5S)-1-[(2S)-2-(ethoxycarbonylamino)-3,3-dimethylbutanoyl]-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-(ethoxycarbonylamino)-3,3-dimethylbutanoyl]-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-(ethoxycarbonylamino)-3,3-dimethylbutanoyl]-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 CCC[C@H](NC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3ccccc3C2)CN1C(=O)[C@@H](NC(=O)OCC)C(C)(C)C)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-(ethoxycarbonylamino)-3,3-dimethylbutanoyl]-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 NHZYMJLBWNFQMQ-FEFFPQPASA-N. The full InChI is InChI=1S/C37H55BN4O8/c1-9-13-29(38-49-28-17-24-16-27(36(24,6)7)37(28,8)50-38)39-31(43)26-18-25(48-34(46)41-19-22-14-11-12-15-23(22)20-41)21-42(26)32(44)30(35(3,4)5)40-33(45)47-10-2/h11-12,14-15,24-30H,9-10,13,16-21H2,1-8H3,(H,39,43)(H,40,45)/t24-,25+,26-,27-,28+,29-,30+,37-/m0/s1.
What are the key properties of [(3R,5S)-1-[(2S)-2-(ethoxycarbonylamino)-3,3-dimethylbutanoyl]-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-(ethoxycarbonylamino)-3,3-dimethylbutanoyl]-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 694.68 g/mol, XLogP of 4.82, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-1-[(2S)-2-(ethoxycarbonylamino)-3,3-dimethylbutanoyl]-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 45485703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).