CID 59103071

C26H27BF3N5O5 — CID 59103071

IUPAC—
SMILES[B]C(=O)NC(C)(C)C(=O)N[C@H](COCc1ccccc1)C(=O)Nc1cn(Cc2ccc(OC(F)(F)F)cc2)cn1
InChIInChI=1S/C26H27BF3N5O5/c1-25(2,34-24(27)38)23(37)32-20(15-39-14-18-6-4-3-5-7-18)22(36)33-21-13-35(16-31-21)12-17-8-10-19(11-9-17)40-26(28,29)30/h3-11,13,16,20H,12,14-15H2,1-2H3,(H,32,37)(H,33,36)(H,34,38)/t20-/m1/s1
InChIKeyBBERSKGQQPRIGR-HXUWFJFHSA-N
MW557.34 g/mol
LogP3.13
Rot. Bonds12

About CID 59103071

CID 59103071 (PubChem CID 59103071) has the molecular formula C26H27BF3N5O5 and a molecular weight of 557.34 g/mol.

Molecular Properties

Compound NameCID 59103071
PubChem CID59103071
Molecular FormulaC26H27BF3N5O5
Molecular Weight557.34 g/mol
Exact Mass557.21
IUPAC Name—
SMILES[B]C(=O)NC(C)(C)C(=O)N[C@H](COCc1ccccc1)C(=O)Nc1cn(Cc2ccc(OC(F)(F)F)cc2)cn1
InChIInChI=1S/C26H27BF3N5O5/c1-25(2,34-24(27)38)23(37)32-20(15-39-14-18-6-4-3-5-7-18)22(36)33-21-13-35(16-31-21)12-17-8-10-19(11-9-17)40-26(28,29)30/h3-11,13,16,20H,12,14-15H2,1-2H3,(H,32,37)(H,33,36)(H,34,38)/t20-/m1/s1
InChIKeyBBERSKGQQPRIGR-HXUWFJFHSA-N
XLogP3.13
TPSA123.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.34
LogP ≤ 53.13
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-[2-methyl-1-oxo-1-[[(2R)-1-oxo-1-[[1-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]amino]propan-2-yl]carbamate
CID 59976136
tert-butyl N-[1-[[(2R)-1-[[1-[2-(benzylamino)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 58583607
CID 23593892
CID 23593892
methane;2-[4-[[2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 157281718
tert-butyl N-[1-[[(2R)-1-[[1-[1,2-bis(4-methoxyphenyl)-2-oxoethyl]imidazol-4-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 59975725
ethyl 2-(4-ethoxyphenyl)-2-[4-[[(2R)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]acetate;methane
CID 159206410
2-[4-[[2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 20710853
tert-butyl N-[2-methyl-1-oxo-1-[[(2R)-1-oxo-1-[[1-[2-oxo-2-(2-phenoxyethylamino)-1-phenylethyl]imidazol-4-yl]amino]-3-phenylmethoxypropan-2-yl]amino]propan-2-yl]carbamate
CID 59975992
benzyl 2-[4-[[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]-2-phenylacetate
CID 59103089
ethyl 2-[4-[[(2R)-2-[[2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylmethoxypropanoyl]amino]imidazol-1-yl]-2-(4-methylphenyl)acetate
CID 59975820
tert-butyl N-[1-[[(2R)-1-[[1-[2-(3,6-dihydro-2H-pyridin-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 59976024

Frequently Asked Questions

What is the IUPAC name of CID 59103071?
The IUPAC name of CID 59103071 (CID 59103071) is not available.
What is the SMILES notation for CID 59103071?
The canonical SMILES for CID 59103071 is [B]C(=O)NC(C)(C)C(=O)N[C@H](COCc1ccccc1)C(=O)Nc1cn(Cc2ccc(OC(F)(F)F)cc2)cn1.
What is the InChIKey of CID 59103071?
The InChIKey is BBERSKGQQPRIGR-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H27BF3N5O5/c1-25(2,34-24(27)38)23(37)32-20(15-39-14-18-6-4-3-5-7-18)22(36)33-21-13-35(16-31-21)12-17-8-10-19(11-9-17)40-26(28,29)30/h3-11,13,16,20H,12,14-15H2,1-2H3,(H,32,37)(H,33,36)(H,34,38)/t20-/m1/s1.
What are the key properties of CID 59103071?
CID 59103071 has a molecular weight of 557.34 g/mol, XLogP of 3.13, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59103071 is sourced from PubChem (CID 59103071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).