CID 172949742

C44H41B2ClN6O12S2 — CID 172949742

IUPAC—
SMILES[B]OC(=O)C1(O/N=C(\C(=O)CC2C(=O)N3C[C@@](C(=O)O[B])(N4CCN(/N=C/c5ccc(OCc6ccc(OC)cc6)c(OCc6ccc(OC)cc6)c5Cl)C4=O)S[C@H]23)c2csc(C)n2)CCC1
InChIInChI=1S/C44H41B2ClN6O12S2/c1-25-49-32(23-66-25)36(50-65-43(15-4-16-43)40(56)63-45)33(54)19-31-38(55)51-24-44(41(57)64-46,67-39(31)51)52-17-18-53(42(52)58)48-20-28-9-14-34(61-21-26-5-10-29(59-2)11-6-26)37(35(28)47)62-22-27-7-12-30(60-3)13-8-27/h5-14,20,23,31,39H,4,15-19,21-22,24H2,1-3H3/b48-20+,50-36-/t31?,39-,44-/m1/s1
InChIKeyAAISVIXSZFAHHH-YFLDAIOLSA-N
MW967.05 g/mol
LogP5.14
Rot. Bonds19

About CID 172949742

CID 172949742 (PubChem CID 172949742) has the molecular formula C44H41B2ClN6O12S2 and a molecular weight of 967.05 g/mol.

Molecular Properties

Compound NameCID 172949742
PubChem CID172949742
Molecular FormulaC44H41B2ClN6O12S2
Molecular Weight967.05 g/mol
Exact Mass966.21
IUPAC Name—
SMILES[B]OC(=O)C1(O/N=C(\C(=O)CC2C(=O)N3C[C@@](C(=O)O[B])(N4CCN(/N=C/c5ccc(OCc6ccc(OC)cc6)c(OCc6ccc(OC)cc6)c5Cl)C4=O)S[C@H]23)c2csc(C)n2)CCC1
InChIInChI=1S/C44H41B2ClN6O12S2/c1-25-49-32(23-66-25)36(50-65-43(15-4-16-43)40(56)63-45)33(54)19-31-38(55)51-24-44(41(57)64-46,67-39(31)51)52-17-18-53(42(52)58)48-20-28-9-14-34(61-21-26-5-10-29(59-2)11-6-26)37(35(28)47)62-22-27-7-12-30(60-3)13-8-27/h5-14,20,23,31,39H,4,15-19,21-22,24H2,1-3H3/b48-20+,50-36-/t31?,39-,44-/m1/s1
InChIKeyAAISVIXSZFAHHH-YFLDAIOLSA-N
XLogP5.14
TPSA197.29 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds19
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500967.05
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 172944247
CID 172944247
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CID 172983261
CID 172928104
CID 172928104
CID 172965906
CID 172965906
CID 172922704
CID 172922704
CID 172954197
CID 172954197
CID 172955260
CID 172955260
CID 172974876
CID 172974876
(3R,5R,6R)-6-[(3Z)-3-(4-acetyloxan-4-yl)oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-3-[3-[[2-(2-chloro-3,4-dihydroxyphenyl)-2-oxoacetyl]amino]-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
CID 172963403
CID 172975767
CID 172975767
N-[3-[(3R,6R)-3-acetyl-6-[(3Z)-3-(1-acetylcyclobutyl)oxyimino-3-(2-methyl-1,3-thiazol-4-yl)-2-oxopropyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]-4-methyl-2-oxoimidazolidin-1-yl]-2-chloro-3,4-dimethylbenzamide
CID 172941443
(3R,6R)-6-[(3Z)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-carboxypropan-2-yloxyimino)-2-oxopropyl]-3-[(2R)-2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]-3-methoxypropyl]sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid
CID 172937177

Frequently Asked Questions

What is the IUPAC name of CID 172949742?
The IUPAC name of CID 172949742 (CID 172949742) is not available.
What is the SMILES notation for CID 172949742?
The canonical SMILES for CID 172949742 is [B]OC(=O)C1(O/N=C(\C(=O)CC2C(=O)N3C[C@@](C(=O)O[B])(N4CCN(/N=C/c5ccc(OCc6ccc(OC)cc6)c(OCc6ccc(OC)cc6)c5Cl)C4=O)S[C@H]23)c2csc(C)n2)CCC1.
What is the InChIKey of CID 172949742?
The InChIKey is AAISVIXSZFAHHH-YFLDAIOLSA-N. The full InChI is InChI=1S/C44H41B2ClN6O12S2/c1-25-49-32(23-66-25)36(50-65-43(15-4-16-43)40(56)63-45)33(54)19-31-38(55)51-24-44(41(57)64-46,67-39(31)51)52-17-18-53(42(52)58)48-20-28-9-14-34(61-21-26-5-10-29(59-2)11-6-26)37(35(28)47)62-22-27-7-12-30(60-3)13-8-27/h5-14,20,23,31,39H,4,15-19,21-22,24H2,1-3H3/b48-20+,50-36-/t31?,39-,44-/m1/s1.
What are the key properties of CID 172949742?
CID 172949742 has a molecular weight of 967.05 g/mol, XLogP of 5.14, 19 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172949742 is sourced from PubChem (CID 172949742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).