CID 23593892

C29H39BN6O5 — CID 23593892

IUPAC—
SMILES[B]C(=O)NC(C)(C)C(=O)NC(COCc1ccccc1)C(=O)Nc1cn(C2(C(=O)N3CCC(C)CC3)CCC2)cn1
InChIInChI=1S/C29H39BN6O5/c1-20-10-14-35(15-11-20)26(39)29(12-7-13-29)36-16-23(31-19-36)33-24(37)22(18-41-17-21-8-5-4-6-9-21)32-25(38)28(2,3)34-27(30)40/h4-6,8-9,16,19-20,22H,7,10-15,17-18H2,1-3H3,(H,32,38)(H,33,37)(H,34,40)
InChIKeyVMQLCSRMYHNOFP-UHFFFAOYSA-N
MW562.48 g/mol
LogP2.32
Rot. Bonds11

About CID 23593892

CID 23593892 (PubChem CID 23593892) has the molecular formula C29H39BN6O5 and a molecular weight of 562.48 g/mol.

Molecular Properties

Compound NameCID 23593892
PubChem CID23593892
Molecular FormulaC29H39BN6O5
Molecular Weight562.48 g/mol
Exact Mass562.31
IUPAC Name—
SMILES[B]C(=O)NC(C)(C)C(=O)NC(COCc1ccccc1)C(=O)Nc1cn(C2(C(=O)N3CCC(C)CC3)CCC2)cn1
InChIInChI=1S/C29H39BN6O5/c1-20-10-14-35(15-11-20)26(39)29(12-7-13-29)36-16-23(31-19-36)33-24(37)22(18-41-17-21-8-5-4-6-9-21)32-25(38)28(2,3)34-27(30)40/h4-6,8-9,16,19-20,22H,7,10-15,17-18H2,1-3H3,(H,32,38)(H,33,37)(H,34,40)
InChIKeyVMQLCSRMYHNOFP-UHFFFAOYSA-N
XLogP2.32
TPSA134.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.48
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 23593893
CID 23593893
tert-butyl N-[1-[[1-[[1-[1-cyclohexyl-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 20711395
2-amino-2-methyl-N-[1-[[1-[1-(4-methylphenyl)-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]propanamide
CID 20711034
2-amino-N-[(2R)-1-[[1-[1-[4-(2-fluoropropan-2-yl)phenyl]-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide
CID 101022220
2-amino-2-methyl-N-[(2R)-1-[[1-[2-(4-methylpiperidin-1-yl)-2-oxo-1-(4-phenoxyphenyl)ethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]propanamide
CID 59975901
CID 59103071
CID 59103071
2-amino-N-[(2R)-1-[[1-[1-(2-methoxyphenyl)-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide
CID 59976148
tert-butyl N-[1-[[(2R)-1-[[1-[1-(2,4-difluorophenyl)-2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate;methane
CID 158775517
2-amino-N-[(2R)-1-[[1-[2-(4-hydroxypiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide
CID 59976157
tert-butyl N-[1-[[1-[[1-[2-(4-benzoylpiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 20711353
2-amino-2-methyl-N-[1-oxo-1-[[1-(3-oxo-1-phenyl-3-pyrrolidin-1-ylpropyl)imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]propanamide
CID 20711077
2-amino-N-[1-[[1-[2-(4-methoxypiperidin-1-yl)-2-oxo-1-phenylethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide
CID 20711024

Frequently Asked Questions

What is the IUPAC name of CID 23593892?
The IUPAC name of CID 23593892 (CID 23593892) is not available.
What is the SMILES notation for CID 23593892?
The canonical SMILES for CID 23593892 is [B]C(=O)NC(C)(C)C(=O)NC(COCc1ccccc1)C(=O)Nc1cn(C2(C(=O)N3CCC(C)CC3)CCC2)cn1.
What is the InChIKey of CID 23593892?
The InChIKey is VMQLCSRMYHNOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39BN6O5/c1-20-10-14-35(15-11-20)26(39)29(12-7-13-29)36-16-23(31-19-36)33-24(37)22(18-41-17-21-8-5-4-6-9-21)32-25(38)28(2,3)34-27(30)40/h4-6,8-9,16,19-20,22H,7,10-15,17-18H2,1-3H3,(H,32,38)(H,33,37)(H,34,40).
What are the key properties of CID 23593892?
CID 23593892 has a molecular weight of 562.48 g/mol, XLogP of 2.32, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 23593892 is sourced from PubChem (CID 23593892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).