CID 155648260

C19H31BN3O5PS — CID 155648260

IUPAC—
SMILES[2H]P([B])C(=O)C(C)NC(=O)[C@@H](NC(=O)CCCCCN1C(=O)CC(SC)C1=O)C(C)C
InChIInChI=1S/C19H31BN3O5PS/c1-11(2)16(17(26)21-12(3)19(28)29-20)22-14(24)8-6-5-7-9-23-15(25)10-13(30-4)18(23)27/h11-13,16,29H,5-10H2,1-4H3,(H,21,26)(H,22,24)/t12?,13?,16-,29?/m0/s1/i29D
InChIKeyLFAYZSPADSFYBW-QQNUWVIJSA-N
MW456.33 g/mol
LogP0.97
Rot. Bonds13

About CID 155648260

CID 155648260 (PubChem CID 155648260) has the molecular formula C19H31BN3O5PS and a molecular weight of 456.33 g/mol.

Molecular Properties

Compound NameCID 155648260
PubChem CID155648260
Molecular FormulaC19H31BN3O5PS
Molecular Weight456.33 g/mol
Exact Mass456.19
IUPAC Name—
SMILES[2H]P([B])C(=O)C(C)NC(=O)[C@@H](NC(=O)CCCCCN1C(=O)CC(SC)C1=O)C(C)C
InChIInChI=1S/C19H31BN3O5PS/c1-11(2)16(17(26)21-12(3)19(28)29-20)22-14(24)8-6-5-7-9-23-15(25)10-13(30-4)18(23)27/h11-13,16,29H,5-10H2,1-4H3,(H,21,26)(H,22,24)/t12?,13?,16-,29?/m0/s1/i29D
InChIKeyLFAYZSPADSFYBW-QQNUWVIJSA-N
XLogP0.97
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.33
LogP ≤ 50.97
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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-tert-butyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide
CID 158085443
N-[2-(methylamino)ethyl]-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide
CID 118491544
[4-[[5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl acetate
CID 176995726
N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide
CID 156842064
N-[1-[[6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide
CID 76625187
6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-3-methyl-1-[(4-methyl-3-oxopentan-2-yl)amino]-1-oxobutan-2-yl]hexanamide
CID 155702299
[4-[[2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-methylcarbamate
CID 158907316
N-[(2S)-1-[[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(3-ethyl-2,5-dioxopyrrolidin-1-yl)hexanamide
CID 134443436
ethane;1-heptyl-3-methylsulfanylpyrrolidine-2,5-dione
CID 142573296
3-methylsulfanyl-1-[10-[2-[2-(5-oxohexoxy)ethoxy]ethoxy]decyl]pyrrolidine-2,5-dione
CID 160685446
6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)-N-[(2S)-1-[[(4S)-1-(carbamoylamino)-6,6-dimethyl-5-oxoheptan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide
CID 130266917
6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]butan-2-yl]hexanamide;ethane;molecular hydrogen
CID 145323277

Frequently Asked Questions

What is the IUPAC name of CID 155648260?
The IUPAC name of CID 155648260 (CID 155648260) is not available.
What is the SMILES notation for CID 155648260?
The canonical SMILES for CID 155648260 is [2H]P([B])C(=O)C(C)NC(=O)[C@@H](NC(=O)CCCCCN1C(=O)CC(SC)C1=O)C(C)C.
What is the InChIKey of CID 155648260?
The InChIKey is LFAYZSPADSFYBW-QQNUWVIJSA-N. The full InChI is InChI=1S/C19H31BN3O5PS/c1-11(2)16(17(26)21-12(3)19(28)29-20)22-14(24)8-6-5-7-9-23-15(25)10-13(30-4)18(23)27/h11-13,16,29H,5-10H2,1-4H3,(H,21,26)(H,22,24)/t12?,13?,16-,29?/m0/s1/i29D.
What are the key properties of CID 155648260?
CID 155648260 has a molecular weight of 456.33 g/mol, XLogP of 0.97, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155648260 is sourced from PubChem (CID 155648260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).