CID 166157798

C27H44BN5O7S2 — CID 166157798

IUPAC—
SMILES[B]C(=O)CCCCCSCNC(=O)CNC(=O)CNC(=O)CNC(=O)CCCCCN1C(=O)CC(SC(C)CC)C1=O
InChIInChI=1S/C27H44BN5O7S2/c1-3-19(2)42-20-14-26(39)33(27(20)40)12-8-4-7-11-22(35)29-15-23(36)30-16-24(37)31-17-25(38)32-18-41-13-9-5-6-10-21(28)34/h19-20H,3-18H2,1-2H3,(H,29,35)(H,30,36)(H,31,37)(H,32,38)
InChIKeyWZJOVXCIYVWBKL-UHFFFAOYSA-N
MW625.62 g/mol
LogP0.62
Rot. Bonds23

About CID 166157798

CID 166157798 (PubChem CID 166157798) has the molecular formula C27H44BN5O7S2 and a molecular weight of 625.62 g/mol.

Molecular Properties

Compound NameCID 166157798
PubChem CID166157798
Molecular FormulaC27H44BN5O7S2
Molecular Weight625.62 g/mol
Exact Mass625.28
IUPAC Name—
SMILES[B]C(=O)CCCCCSCNC(=O)CNC(=O)CNC(=O)CNC(=O)CCCCCN1C(=O)CC(SC(C)CC)C1=O
InChIInChI=1S/C27H44BN5O7S2/c1-3-19(2)42-20-14-26(39)33(27(20)40)12-8-4-7-11-22(35)29-15-23(36)30-16-24(37)31-17-25(38)32-18-41-13-9-5-6-10-21(28)34/h19-20H,3-18H2,1-2H3,(H,29,35)(H,30,36)(H,31,37)(H,32,38)
InChIKeyWZJOVXCIYVWBKL-UHFFFAOYSA-N
XLogP0.62
TPSA170.85 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.62
LogP ≤ 50.62
H-Bond Donors ≤ 54
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

6-[[[2-[[2-[[2-[4-[2,5-dioxo-1-(4-oxopentyl)pyrrolidin-3-yl]sulfanylbutanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]methylsulfanyl]hexanoic acid
CID 155716788
6-(2,5-dioxo-3-pentan-2-ylsulfanylpyrrolidin-1-yl)hexanehydrazide
CID 121328368
6-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)-N-[2-(2-methylpropylsulfonyl)ethyl]hexanamide
CID 118360441
6-(3-methyl-2,5-dioxopyrrolidin-1-yl)-N-[2-oxo-2-(2-oxopropylamino)ethyl]hexanamide
CID 167275837
6-(2,5-dioxo-3-propylsulfanylpyrrolidin-1-yl)-N-pentylhexanamide;molecular hydrogen
CID 144887232
3-(1-iodopropylsulfanyl)-1-(6-oxoheptyl)pyrrolidine-2,5-dione
CID 126491665
N-[2-[2-[2-[2-[3-[[1,3-bis[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-6-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)hexanamide
CID 171599699
N-(3-methylbutyl)-3-[3-(7-methyloctylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanamide
CID 139318601
methane;1-(7-methyl-6-oxooctyl)-3-propan-2-ylsulfanylpyrrolidine-2,5-dione
CID 167621427
N-[2-(methylamino)ethyl]-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide
CID 118491544
6-(2,5-dioxo-3-undecan-6-ylsulfanylpyrrolidin-1-yl)-N-pentadecan-8-ylhexanamide
CID 154980644
N-tert-butyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide
CID 158085443

Frequently Asked Questions

What is the IUPAC name of CID 166157798?
The IUPAC name of CID 166157798 (CID 166157798) is not available.
What is the SMILES notation for CID 166157798?
The canonical SMILES for CID 166157798 is [B]C(=O)CCCCCSCNC(=O)CNC(=O)CNC(=O)CNC(=O)CCCCCN1C(=O)CC(SC(C)CC)C1=O.
What is the InChIKey of CID 166157798?
The InChIKey is WZJOVXCIYVWBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44BN5O7S2/c1-3-19(2)42-20-14-26(39)33(27(20)40)12-8-4-7-11-22(35)29-15-23(36)30-16-24(37)31-17-25(38)32-18-41-13-9-5-6-10-21(28)34/h19-20H,3-18H2,1-2H3,(H,29,35)(H,30,36)(H,31,37)(H,32,38).
What are the key properties of CID 166157798?
CID 166157798 has a molecular weight of 625.62 g/mol, XLogP of 0.62, 23 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166157798 is sourced from PubChem (CID 166157798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).