CID 71557379

C32H48BN2O5S — CID 71557379

IUPAC—
SMILESCN([C]1[CH][CH][C](CNC(=O)CCCCCCCCCCS)[CH]1)C(=O)OCc1ccccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C32H48BN2O5S/c1-31(2)32(3,4)40-33(39-31)28-17-14-13-16-26(28)24-38-30(37)35(5)27-20-19-25(22-27)23-34-29(36)18-12-10-8-6-7-9-11-15-21-41/h13-14,16-17,19-20,22,41H,6-12,15,18,21,23-24H2,1-5H3,(H,34,36)
InChIKeyKMKAXPICPKPMFC-UHFFFAOYSA-N
MW583.62 g/mol
LogP5.84
Rot. Bonds16

About CID 71557379

CID 71557379 (PubChem CID 71557379) has the molecular formula C32H48BN2O5S and a molecular weight of 583.62 g/mol.

Molecular Properties

Compound NameCID 71557379
PubChem CID71557379
Molecular FormulaC32H48BN2O5S
Molecular Weight583.62 g/mol
Exact Mass583.34
IUPAC Name—
SMILESCN([C]1[CH][CH][C](CNC(=O)CCCCCCCCCCS)[CH]1)C(=O)OCc1ccccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C32H48BN2O5S/c1-31(2)32(3,4)40-33(39-31)28-17-14-13-16-26(28)24-38-30(37)35(5)27-20-19-25(22-27)23-34-29(36)18-12-10-8-6-7-9-11-15-21-41/h13-14,16-17,19-20,22,41H,6-12,15,18,21,23-24H2,1-5H3,(H,34,36)
InChIKeyKMKAXPICPKPMFC-UHFFFAOYSA-N
XLogP5.84
TPSA77.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.62
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

Benzyl 3-fluoro-3-[(hexanoylamino)-sulfanylmethyl]pyrrolidine-1-carboxylate
CID 21041147
Dibenzyl 4-[5-(dithiolan-3-yl)pentanoyl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate
CID 90283833
[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl N-[3-[(3-sulfanylpropanoylamino)methyl]cyclopentyl]carbamate
CID 123159779
[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl N-benzyl-N-[3-[(3-sulfanylpropanoylamino)methyl]cyclopentyl]carbamate
CID 123304738
[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl N-methyl-N-[3-[(3-sulfanylpropanoylamino)methyl]cyclopentyl]carbamate
CID 123410213
[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl N-[3-[(3-sulfanylpropanoylamino)methyl]cyclopentyl]carbamate
CID 123508487
[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl N-benzyl-N-[3-[(3-sulfanylpropanoylamino)methyl]cyclopentyl]carbamate
CID 123656857
[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl N-methyl-N-[3-[(3-sulfanylpropanoylamino)methyl]cyclopentyl]carbamate
CID 123721760
[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl N-benzyl-N-[3-[(3-sulfanylpropanoylamino)methyl]cyclopentyl]carbamate
CID 123749643
[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl N-methyl-N-[3-[(3-sulfanylpropanoylamino)methyl]cyclopentyl]carbamate
CID 123848504
[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl N-[3-[(3-sulfanylpropanoylamino)methyl]cyclopentyl]carbamate
CID 123927014
Benzyl 4-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-1-carboxylate
CID 153335167

Frequently Asked Questions

What is the IUPAC name of CID 71557379?
The IUPAC name of CID 71557379 (CID 71557379) is not available.
What is the SMILES notation for CID 71557379?
The canonical SMILES for CID 71557379 is CN([C]1[CH][CH][C](CNC(=O)CCCCCCCCCCS)[CH]1)C(=O)OCc1ccccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of CID 71557379?
The InChIKey is KMKAXPICPKPMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48BN2O5S/c1-31(2)32(3,4)40-33(39-31)28-17-14-13-16-26(28)24-38-30(37)35(5)27-20-19-25(22-27)23-34-29(36)18-12-10-8-6-7-9-11-15-21-41/h13-14,16-17,19-20,22,41H,6-12,15,18,21,23-24H2,1-5H3,(H,34,36).
What are the key properties of CID 71557379?
CID 71557379 has a molecular weight of 583.62 g/mol, XLogP of 5.84, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71557379 is sourced from PubChem (CID 71557379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).