CID 59120379

C21H26BFN3O5 — CID 59120379

IUPAC—
SMILESCCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccc(F)cc1)N[B]C=O
InChIInChI=1S/C21H26BFN3O5/c1-2-31-19(28)8-7-17(12-15-9-10-24-20(15)29)25-21(30)18(26-22-13-27)11-14-3-5-16(23)6-4-14/h3-8,13,15,17-18,26H,2,9-12H2,1H3,(H,24,29)(H,25,30)/b8-7+/t15-,17+,18-/m0/s1
InChIKeyOUDNGANTTZEUCD-ONMALZNDSA-N
MW430.27 g/mol
LogP0.27
Rot. Bonds12

About CID 59120379

CID 59120379 (PubChem CID 59120379) has the molecular formula C21H26BFN3O5 and a molecular weight of 430.27 g/mol.

Molecular Properties

Compound NameCID 59120379
PubChem CID59120379
Molecular FormulaC21H26BFN3O5
Molecular Weight430.27 g/mol
Exact Mass430.19
IUPAC Name—
SMILESCCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccc(F)cc1)N[B]C=O
InChIInChI=1S/C21H26BFN3O5/c1-2-31-19(28)8-7-17(12-15-9-10-24-20(15)29)25-21(30)18(26-22-13-27)11-14-3-5-16(23)6-4-14/h3-8,13,15,17-18,26H,2,9-12H2,1H3,(H,24,29)(H,25,30)/b8-7+/t15-,17+,18-/m0/s1
InChIKeyOUDNGANTTZEUCD-ONMALZNDSA-N
XLogP0.27
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.27
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E,4S)-4-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 137348351
ethyl (E,4S)-4-[[(2S)-2-[[3-(4-fluorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 143078342
ethyl (4S)-4-[[(2S)-2-[[(2S)-3-(4-fluorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-methylpentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 91356750
ethyl (E,4S)-4-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 177374260
ethyl (E,4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-[[(2S)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]pent-2-enoate
CID 44578233
ethyl (E,4S)-4-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-hydroxy-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate
CID 59728769
ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3,3-dimethyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 6478232
ethyl (E,4S)-4-[[(2S)-2-(oxaldehydoylamino)-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopiperidin-3-yl]pent-2-enoate
CID 155531554
ethyl (E,4S)-4-[[(2S)-2-[[(2S)-2-benzamido-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 11226967
ethyl (E,4S)-4-[[(2S)-3-(4-fluorophenyl)-2-[(2S)-3-methyl-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]butanoyl]oxypropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 6476896
ethyl (E,4S)-4-[[(2R,5R)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoyl]amino]-5-[(3R)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 169446224
ethyl (E,4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-[[(2R,5S)-6,7,7,7-tetradeuterio-2-[(4-fluorophenyl)methyl]-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxo-6-(trideuteriomethyl)heptanoyl]amino]pent-2-enoate
CID 171714120

Frequently Asked Questions

What is the IUPAC name of CID 59120379?
The IUPAC name of CID 59120379 (CID 59120379) is not available.
What is the SMILES notation for CID 59120379?
The canonical SMILES for CID 59120379 is CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccc(F)cc1)N[B]C=O.
What is the InChIKey of CID 59120379?
The InChIKey is OUDNGANTTZEUCD-ONMALZNDSA-N. The full InChI is InChI=1S/C21H26BFN3O5/c1-2-31-19(28)8-7-17(12-15-9-10-24-20(15)29)25-21(30)18(26-22-13-27)11-14-3-5-16(23)6-4-14/h3-8,13,15,17-18,26H,2,9-12H2,1H3,(H,24,29)(H,25,30)/b8-7+/t15-,17+,18-/m0/s1.
What are the key properties of CID 59120379?
CID 59120379 has a molecular weight of 430.27 g/mol, XLogP of 0.27, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59120379 is sourced from PubChem (CID 59120379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).