[[8-[2-aminopropanoyloxy(phenyl)boranyl]dibenzothiophen-2-yl]-phenylboranyl] 2-amino-5-(carbamoylamino)pentanoate

C33H34B2N4O5S — CID 58413974

IUPAC[[8-[2-aminopropanoyloxy(phenyl)boranyl]dibenzothiophen-2-yl]-phenylboranyl] 2-amino-5-(carbamoylamino)pentanoate
SMILESCC(N)C(=O)OB(c1ccccc1)c1ccc2sc3ccc(B(OC(=O)C(N)CCCNC(N)=O)c4ccccc4)cc3c2c1
InChIInChI=1S/C33H34B2N4O5S/c1-21(36)31(40)43-34(22-9-4-2-5-10-22)24-14-16-29-26(19-24)27-20-25(15-17-30(27)45-29)35(23-11-6-3-7-12-23)44-32(41)28(37)13-8-18-39-33(38)42/h2-7,9-12,14-17,19-21,28H,8,13,18,36-37H2,1H3,(H3,38,39,42)
InChIKeyGFBUDUOIMCKGCZ-UHFFFAOYSA-N
MW620.35 g/mol
LogP1.48
Rot. Bonds12

About [[8-[2-aminopropanoyloxy(phenyl)boranyl]dibenzothiophen-2-yl]-phenylboranyl] 2-amino-5-(carbamoylamino)pentanoate

[[8-[2-aminopropanoyloxy(phenyl)boranyl]dibenzothiophen-2-yl]-phenylboranyl] 2-amino-5-(carbamoylamino)pentanoate (PubChem CID 58413974) has the molecular formula C33H34B2N4O5S and a molecular weight of 620.35 g/mol. Its IUPAC name is [[8-[2-aminopropanoyloxy(phenyl)boranyl]dibenzothiophen-2-yl]-phenylboranyl] 2-amino-5-(carbamoylamino)pentanoate.

Molecular Properties

Compound Name[[8-[2-aminopropanoyloxy(phenyl)boranyl]dibenzothiophen-2-yl]-phenylboranyl] 2-amino-5-(carbamoylamino)pentanoate
PubChem CID58413974
Molecular FormulaC33H34B2N4O5S
Molecular Weight620.35 g/mol
Exact Mass620.24
IUPAC Name[[8-[2-aminopropanoyloxy(phenyl)boranyl]dibenzothiophen-2-yl]-phenylboranyl] 2-amino-5-(carbamoylamino)pentanoate
SMILESCC(N)C(=O)OB(c1ccccc1)c1ccc2sc3ccc(B(OC(=O)C(N)CCCNC(N)=O)c4ccccc4)cc3c2c1
InChIInChI=1S/C33H34B2N4O5S/c1-21(36)31(40)43-34(22-9-4-2-5-10-22)24-14-16-29-26(19-24)27-20-25(15-17-30(27)45-29)35(23-11-6-3-7-12-23)44-32(41)28(37)13-8-18-39-33(38)42/h2-7,9-12,14-17,19-21,28H,8,13,18,36-37H2,1H3,(H3,38,39,42)
InChIKeyGFBUDUOIMCKGCZ-UHFFFAOYSA-N
XLogP1.48
TPSA159.76 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.35
LogP ≤ 51.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [[8-[2-aminopropanoyloxy(phenyl)boranyl]dibenzothiophen-2-yl]-phenylboranyl] 2-amino-5-(carbamoylamino)pentanoate with MolForge

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Related Compounds

[(3-methoxyphenyl)-phenylboranyl] 2-aminopropanoate
CID 70916167
[(4-ethylphenyl)-phenylboranyl] 2,6-diaminohexanoate;methane
CID 157115587
2-amino-5-(carbamoylamino)pentanoic acid;2-amino-3-phenylpropanoic acid
CID 23208419
(2S)-2-amino-5-(carbamoylamino)-N-phenylmethoxypentanamide
CID 141443223
[[4-(hydroxymethyl)phenyl]-phenylboranyl] 2,4-diaminobutanoate
CID 59273393
(2S)-2-amino-3-[4-[(2S)-2-amino-5-(carbamoylamino)pentanoyl]oxyphenyl]propanoic acid
CID 173499927
ethyl 2-amino-5-(carbamoylamino)pentanoate;hydrochloride
CID 74933713
potassium;[(2S)-2-amino-5-(carbamoylamino)pentanoyl] (2S)-2-amino-5-(carbamoylamino)pentanoate;hydride
CID 174823940
(2S)-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanoyl]amino]-5-(carbamoylamino)pentanoic acid
CID 67130724
(2S)-2-amino-5-(carbamoylamino)pentanoic acid;hydrochloride
CID 72941546
bis((2S)-2-amino-5-(carbamoylamino)pentanoic acid);zinc
CID 166523784
(2R)-2-amino-5-(carbamoylamino)pentanamide
CID 129140717

Frequently Asked Questions

What is the IUPAC name of [[8-[2-aminopropanoyloxy(phenyl)boranyl]dibenzothiophen-2-yl]-phenylboranyl] 2-amino-5-(carbamoylamino)pentanoate?
The IUPAC name of [[8-[2-aminopropanoyloxy(phenyl)boranyl]dibenzothiophen-2-yl]-phenylboranyl] 2-amino-5-(carbamoylamino)pentanoate (CID 58413974) is [[8-[2-aminopropanoyloxy(phenyl)boranyl]dibenzothiophen-2-yl]-phenylboranyl] 2-amino-5-(carbamoylamino)pentanoate.
What is the SMILES notation for [[8-[2-aminopropanoyloxy(phenyl)boranyl]dibenzothiophen-2-yl]-phenylboranyl] 2-amino-5-(carbamoylamino)pentanoate?
The canonical SMILES for [[8-[2-aminopropanoyloxy(phenyl)boranyl]dibenzothiophen-2-yl]-phenylboranyl] 2-amino-5-(carbamoylamino)pentanoate is CC(N)C(=O)OB(c1ccccc1)c1ccc2sc3ccc(B(OC(=O)C(N)CCCNC(N)=O)c4ccccc4)cc3c2c1.
What is the InChIKey of [[8-[2-aminopropanoyloxy(phenyl)boranyl]dibenzothiophen-2-yl]-phenylboranyl] 2-amino-5-(carbamoylamino)pentanoate?
The InChIKey is GFBUDUOIMCKGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34B2N4O5S/c1-21(36)31(40)43-34(22-9-4-2-5-10-22)24-14-16-29-26(19-24)27-20-25(15-17-30(27)45-29)35(23-11-6-3-7-12-23)44-32(41)28(37)13-8-18-39-33(38)42/h2-7,9-12,14-17,19-21,28H,8,13,18,36-37H2,1H3,(H3,38,39,42).
What are the key properties of [[8-[2-aminopropanoyloxy(phenyl)boranyl]dibenzothiophen-2-yl]-phenylboranyl] 2-amino-5-(carbamoylamino)pentanoate?
[[8-[2-aminopropanoyloxy(phenyl)boranyl]dibenzothiophen-2-yl]-phenylboranyl] 2-amino-5-(carbamoylamino)pentanoate has a molecular weight of 620.35 g/mol, XLogP of 1.48, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[8-[2-aminopropanoyloxy(phenyl)boranyl]dibenzothiophen-2-yl]-phenylboranyl] 2-amino-5-(carbamoylamino)pentanoate is sourced from PubChem (CID 58413974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).