CID 172949563

C24H30BClN6O8S2 — CID 172949563

IUPAC—
SMILES[B]OC(=O)[C@@]1(N2CCN(N)C2=O)CN2C(=O)C(CC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c3nc(C)sc3Cl)[C@H]2S1
InChIInChI=1S/C24H30BClN6O8S2/c1-11-28-15(16(26)41-11)14(29-40-23(5,6)19(35)38-22(2,3)4)13(33)9-12-17(34)30-10-24(20(36)39-25,42-18(12)30)31-7-8-32(27)21(31)37/h12,18H,7-10,27H2,1-6H3/b29-14+/t12?,18-,24-/m1/s1
InChIKeyBJCQOTGDNGVNLX-MFNJPCONSA-N
MW640.94 g/mol
LogP1.37
Rot. Bonds9

About CID 172949563

CID 172949563 (PubChem CID 172949563) has the molecular formula C24H30BClN6O8S2 and a molecular weight of 640.94 g/mol.

Molecular Properties

Compound NameCID 172949563
PubChem CID172949563
Molecular FormulaC24H30BClN6O8S2
Molecular Weight640.94 g/mol
Exact Mass640.13
IUPAC Name—
SMILES[B]OC(=O)[C@@]1(N2CCN(N)C2=O)CN2C(=O)C(CC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c3nc(C)sc3Cl)[C@H]2S1
InChIInChI=1S/C24H30BClN6O8S2/c1-11-28-15(16(26)41-11)14(29-40-23(5,6)19(35)38-22(2,3)4)13(33)9-12-17(34)30-10-24(20(36)39-25,42-18(12)30)31-7-8-32(27)21(31)37/h12,18H,7-10,27H2,1-6H3/b29-14+/t12?,18-,24-/m1/s1
InChIKeyBJCQOTGDNGVNLX-MFNJPCONSA-N
XLogP1.37
TPSA174.03 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.94
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

CID 172954197
CID 172954197
CID 172932783
CID 172932783
CID 172974876
CID 172974876
CID 172932791
CID 172932791
CID 172955260
CID 172955260
CID 172921115
CID 172921115
CID 172944247
CID 172944247
methyl (3R,6R)-3-(5-ethyl-2-oxo-1,3-oxazolidin-3-yl)-6-[(3Z)-3-(2-methyl-3-oxobutan-2-yl)oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
CID 172941368
CID 172965906
CID 172965906
CID 172922704
CID 172922704
CID 172928104
CID 172928104
(2Z)-2-(5-chloro-2-methyl-1,3-thiazol-4-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetic acid;diiodo(iodomethyl)borane;(4-methoxyphenyl)methyl (7R)-7-amino-3-[(E)-3-chloroprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;(4-methoxyphenyl)methyl (7R)-7-[(3Z)-3-(5-chloro-2-methyl-1,3-thiazol-4-yl)-3-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-oxopropyl]-3-[(E)-3-iodoprop-1-enyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
CID 172971567

Frequently Asked Questions

What is the IUPAC name of CID 172949563?
The IUPAC name of CID 172949563 (CID 172949563) is not available.
What is the SMILES notation for CID 172949563?
The canonical SMILES for CID 172949563 is [B]OC(=O)[C@@]1(N2CCN(N)C2=O)CN2C(=O)C(CC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c3nc(C)sc3Cl)[C@H]2S1.
What is the InChIKey of CID 172949563?
The InChIKey is BJCQOTGDNGVNLX-MFNJPCONSA-N. The full InChI is InChI=1S/C24H30BClN6O8S2/c1-11-28-15(16(26)41-11)14(29-40-23(5,6)19(35)38-22(2,3)4)13(33)9-12-17(34)30-10-24(20(36)39-25,42-18(12)30)31-7-8-32(27)21(31)37/h12,18H,7-10,27H2,1-6H3/b29-14+/t12?,18-,24-/m1/s1.
What are the key properties of CID 172949563?
CID 172949563 has a molecular weight of 640.94 g/mol, XLogP of 1.37, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172949563 is sourced from PubChem (CID 172949563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).