CID 70890633

C24H30BN6O — CID 70890633

IUPAC—
SMILES[B]=C(N[C@H](CCc1ccccc1)C(=O)Nc1cnc2ccccc2c1)[C@@H](N)CC(N)CN
InChIInChI=1S/C24H30BN6O/c25-23(20(28)13-18(27)14-26)31-22(11-10-16-6-2-1-3-7-16)24(32)30-19-12-17-8-4-5-9-21(17)29-15-19/h1-9,12,15,18,20,22,31H,10-11,13-14,26-28H2,(H,30,32)/t18?,20-,22+/m0/s1
InChIKeyOQFXHWTYVLESTD-DMYVWATESA-N
MW429.36 g/mol
LogP1.07
Rot. Bonds11

About CID 70890633

CID 70890633 (PubChem CID 70890633) has the molecular formula C24H30BN6O and a molecular weight of 429.36 g/mol.

Molecular Properties

Compound NameCID 70890633
PubChem CID70890633
Molecular FormulaC24H30BN6O
Molecular Weight429.36 g/mol
Exact Mass429.26
IUPAC Name—
SMILES[B]=C(N[C@H](CCc1ccccc1)C(=O)Nc1cnc2ccccc2c1)[C@@H](N)CC(N)CN
InChIInChI=1S/C24H30BN6O/c25-23(20(28)13-18(27)14-26)31-22(11-10-16-6-2-1-3-7-16)24(32)30-19-12-17-8-4-5-9-21(17)29-15-19/h1-9,12,15,18,20,22,31H,10-11,13-14,26-28H2,(H,30,32)/t18?,20-,22+/m0/s1
InChIKeyOQFXHWTYVLESTD-DMYVWATESA-N
XLogP1.07
TPSA132.08 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.36
LogP ≤ 51.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2,6-diamino-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]hexanamide
CID 11697755
(2S)-2-amino-N',N'-bis(aminomethyl)-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]butanediamide
CID 46221696
(2S)-2-amino-6-(dimethylamino)-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]hexanamide
CID 11705292
(2S)-2,5-diamino-N-[(2S)-4-(4-fluorophenyl)-1-oxo-1-(quinolin-3-ylamino)butan-2-yl]pentanamide
CID 66963186
tert-butyl N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]carbamate
CID 21341518
(2S)-2-amino-5-[bis(2-aminoethylamino)methylideneamino]-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pentanamide
CID 25124519
(2S)-2-amino-N',N'-bis[2-[bis(2-aminoethyl)amino]-2-oxoethyl]-N-[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pentanediamide hexachloride
CID 162339320
(2S)-2,5-diamino-N-[(2R)-4-(3-fluorophenyl)-1-oxo-1-(quinolin-3-ylamino)butan-2-yl]pentanamide
CID 24969499
2-[(2-amino-4-oxobutanoyl)amino]-4-phenyl-N-quinolin-3-ylbutanamide;N'-(3-aminopropyl)-N'-methylpropane-1,3-diamine
CID 143988178
(2S)-2-amino-N',N'-bis[2-(diaminomethylideneamino)ethyl]-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pentanediamide
CID 25123870
tert-butyl N-[5-amino-1-oxo-1-[[(2S)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]amino]pentan-2-yl]carbamate
CID 59366753
(2S,4R)-4-amino-N-[(2R)-1-oxo-4-phenyl-1-(quinolin-3-ylamino)butan-2-yl]pyrrolidine-2-carboxamide
CID 21341424

Frequently Asked Questions

What is the IUPAC name of CID 70890633?
The IUPAC name of CID 70890633 (CID 70890633) is not available.
What is the SMILES notation for CID 70890633?
The canonical SMILES for CID 70890633 is [B]=C(N[C@H](CCc1ccccc1)C(=O)Nc1cnc2ccccc2c1)[C@@H](N)CC(N)CN.
What is the InChIKey of CID 70890633?
The InChIKey is OQFXHWTYVLESTD-DMYVWATESA-N. The full InChI is InChI=1S/C24H30BN6O/c25-23(20(28)13-18(27)14-26)31-22(11-10-16-6-2-1-3-7-16)24(32)30-19-12-17-8-4-5-9-21(17)29-15-19/h1-9,12,15,18,20,22,31H,10-11,13-14,26-28H2,(H,30,32)/t18?,20-,22+/m0/s1.
What are the key properties of CID 70890633?
CID 70890633 has a molecular weight of 429.36 g/mol, XLogP of 1.07, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70890633 is sourced from PubChem (CID 70890633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).