CID 170596727

C30H54BN5O9S — CID 170596727

IUPAC—
SMILESCC.CC(C)(N)COC(C)(C)CC=O.CS(=O)O.[B]C(=O)OCc1ccc(NC(=O)CNC(=O)C(NC(=O)CNC)C(C)C)cc1
InChIInChI=1S/C18H25BN4O5.C9H19NO2.C2H6.CH4O2S/c1-11(2)16(23-14(24)8-20-3)17(26)21-9-15(25)22-13-6-4-12(5-7-13)10-28-18(19)27;1-8(2,10)7-12-9(3,4)5-6-11;1-2;1-4(2)3/h4-7,11,16,20H,8-10H2,1-3H3,(H,21,26)(H,22,25)(H,23,24);6H,5,7,10H2,1-4H3;1-2H3;1H3,(H,2,3)
InChIKeyFGHXVLOSALCFOB-UHFFFAOYSA-N
MW671.67 g/mol
LogP1.88
Rot. Bonds15

About CID 170596727

CID 170596727 (PubChem CID 170596727) has the molecular formula C30H54BN5O9S and a molecular weight of 671.67 g/mol.

Molecular Properties

Compound NameCID 170596727
PubChem CID170596727
Molecular FormulaC30H54BN5O9S
Molecular Weight671.67 g/mol
Exact Mass671.37
IUPAC Name—
SMILESCC.CC(C)(N)COC(C)(C)CC=O.CS(=O)O.[B]C(=O)OCc1ccc(NC(=O)CNC(=O)C(NC(=O)CNC)C(C)C)cc1
InChIInChI=1S/C18H25BN4O5.C9H19NO2.C2H6.CH4O2S/c1-11(2)16(23-14(24)8-20-3)17(26)21-9-15(25)22-13-6-4-12(5-7-13)10-28-18(19)27;1-8(2,10)7-12-9(3,4)5-6-11;1-2;1-4(2)3/h4-7,11,16,20H,8-10H2,1-3H3,(H,21,26)(H,22,25)(H,23,24);6H,5,7,10H2,1-4H3;1-2H3;1H3,(H,2,3)
InChIKeyFGHXVLOSALCFOB-UHFFFAOYSA-N
XLogP1.88
TPSA215.25 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.67
LogP ≤ 51.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

CID 163384989
CID 163384989
CID 177226802
CID 177226802
CID 163384887
CID 163384887
[4-[[2-[[2-[[3-(3-amino-3-methylbutoxy)-3-sulfanylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate;ethane
CID 163384664
[4-[[2-[[2-[[3-(2-acetamido-2-methylpropoxy)-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N,N-dimethylcarbamate
CID 166700927
[4-[[2-[[3-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl formate
CID 171804617
[4-[[2-[[2-[4-(3-amino-3-methylbutoxy)pentanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl phosphanylformate
CID 170115017
[4-[[2-[(2-formamido-3-methylbutanoyl)amino]acetyl]amino]phenyl]methyl 2,2-dimethylbutanoate;molecular hydrogen
CID 156725516
CID 169195735
CID 169195735
ethane;3-methyl-2-(methylamino)-N-[2-[4-(methylaminomethyl)anilino]-2-oxoethyl]butanamide
CID 163289881
[4-[[2-[[2-(butanoylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-methyl-N-(3-methylbutan-2-yl)carbamate
CID 139542635
[4-[[2-[[3-methyl-2-[[2-[2-[2-[[(Z)-4-oxobut-2-enoyl]amino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl acetate
CID 145098173

Frequently Asked Questions

What is the IUPAC name of CID 170596727?
The IUPAC name of CID 170596727 (CID 170596727) is not available.
What is the SMILES notation for CID 170596727?
The canonical SMILES for CID 170596727 is CC.CC(C)(N)COC(C)(C)CC=O.CS(=O)O.[B]C(=O)OCc1ccc(NC(=O)CNC(=O)C(NC(=O)CNC)C(C)C)cc1.
What is the InChIKey of CID 170596727?
The InChIKey is FGHXVLOSALCFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BN4O5.C9H19NO2.C2H6.CH4O2S/c1-11(2)16(23-14(24)8-20-3)17(26)21-9-15(25)22-13-6-4-12(5-7-13)10-28-18(19)27;1-8(2,10)7-12-9(3,4)5-6-11;1-2;1-4(2)3/h4-7,11,16,20H,8-10H2,1-3H3,(H,21,26)(H,22,25)(H,23,24);6H,5,7,10H2,1-4H3;1-2H3;1H3,(H,2,3).
What are the key properties of CID 170596727?
CID 170596727 has a molecular weight of 671.67 g/mol, XLogP of 1.88, 15 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170596727 is sourced from PubChem (CID 170596727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).