CID 89217943

C34H47BN3O9S — CID 89217943

IUPAC—
SMILESC=CCCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@@H](OS(=O)(=O)c2ccc([B]C)cc2)C[C@H]1C(=O)N[C@]1(C(=O)OC)C[C@H]1C=C
InChIInChI=1S/C34H47BN3O9S/c1-5-7-8-9-10-15-28(36-33(42)46-25-13-11-12-14-25)31(40)38-22-26(47-48(43,44)27-18-16-24(35-3)17-19-27)20-29(38)30(39)37-34(32(41)45-4)21-23(34)6-2/h5-6,16-19,23,25-26,28-29H,1-2,7-15,20-22H2,3-4H3,(H,36,42)(H,37,39)/t23-,26+,28+,29+,34-/m1/s1
InChIKeyHXKWNUNKZGXZLZ-VBSMQMFOSA-N
MW684.64 g/mol
LogP3.15
Rot. Bonds17

About CID 89217943

CID 89217943 (PubChem CID 89217943) has the molecular formula C34H47BN3O9S and a molecular weight of 684.64 g/mol.

Molecular Properties

Compound NameCID 89217943
PubChem CID89217943
Molecular FormulaC34H47BN3O9S
Molecular Weight684.64 g/mol
Exact Mass684.31
IUPAC Name—
SMILESC=CCCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@@H](OS(=O)(=O)c2ccc([B]C)cc2)C[C@H]1C(=O)N[C@]1(C(=O)OC)C[C@H]1C=C
InChIInChI=1S/C34H47BN3O9S/c1-5-7-8-9-10-15-28(36-33(42)46-25-13-11-12-14-25)31(40)38-22-26(47-48(43,44)27-18-16-24(35-3)17-19-27)20-29(38)30(39)37-34(32(41)45-4)21-23(34)6-2/h5-6,16-19,23,25-26,28-29H,1-2,7-15,20-22H2,3-4H3,(H,36,42)(H,37,39)/t23-,26+,28+,29+,34-/m1/s1
InChIKeyHXKWNUNKZGXZLZ-VBSMQMFOSA-N
XLogP3.15
TPSA157.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.64
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(3R,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-5-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-bromobenzenesulfonate
CID 59781460
[(3R,5S)-5-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-3-yl] isoindole-2-carboxylate
CID 172802437
[1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-5-[(2-ethenyl-1-methoxycarbonylcyclopropyl)carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 68799027
[(3S,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]-5-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate
CID 24829036
methyl (1R)-2-ethenyl-1-[[(2S,4S)-4-hydroxy-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;methyl (1S,4R,7Z,14S,18S)-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 159303352
trans-methyl (1R,2S)-1-[[(2S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]-4-methylpyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
CID 59818406
trans-methyl (1R,2S)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)non-8-enoyl]-4-hydroxypyrrolidine-2-carbonyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
CID 59818403
[(3S,5S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-5-[[(1R,2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate;trans-methyl (1R,2S)-1-[[(2S,4S)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
CID 161054826
methyl 1-[[4-[2-(2,5-dimethylpyrazol-3-yl)thieno[3,2-d]pyrimidin-4-yl]oxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
CID 69476798
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-3-methylquinoxalin-2-yl)oxypyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamate
CID 153465161
(1R)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbut-3-enoyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 70328664
[(2S)-1-[(2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-2-[[(1R,2S)-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-1-oxonon-8-en-2-yl]carbamic acid
CID 146443261

Frequently Asked Questions

What is the IUPAC name of CID 89217943?
The IUPAC name of CID 89217943 (CID 89217943) is not available.
What is the SMILES notation for CID 89217943?
The canonical SMILES for CID 89217943 is C=CCCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@@H](OS(=O)(=O)c2ccc([B]C)cc2)C[C@H]1C(=O)N[C@]1(C(=O)OC)C[C@H]1C=C.
What is the InChIKey of CID 89217943?
The InChIKey is HXKWNUNKZGXZLZ-VBSMQMFOSA-N. The full InChI is InChI=1S/C34H47BN3O9S/c1-5-7-8-9-10-15-28(36-33(42)46-25-13-11-12-14-25)31(40)38-22-26(47-48(43,44)27-18-16-24(35-3)17-19-27)20-29(38)30(39)37-34(32(41)45-4)21-23(34)6-2/h5-6,16-19,23,25-26,28-29H,1-2,7-15,20-22H2,3-4H3,(H,36,42)(H,37,39)/t23-,26+,28+,29+,34-/m1/s1.
What are the key properties of CID 89217943?
CID 89217943 has a molecular weight of 684.64 g/mol, XLogP of 3.15, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89217943 is sourced from PubChem (CID 89217943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).