CID 158181632

C65H58BCl2F4N10O13S2 — CID 158181632

IUPAC—
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OC(=O)CCc3cscn3)ccc12.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OC(=O)Oc3ccc([N+](=O)[O-])cc3)ccc12.NCc1cscn1.[B]
InChIInChI=1S/C31H25ClF2N4O8.C30H27ClF2N4O5S.C4H6N2S.B/c1-17(39)24-15-36(26-12-22(9-10-23(24)26)46-31(42)45-21-7-5-20(6-8-21)38(43)44)16-28(40)37-14-19(33)11-27(37)30(41)35-13-18-3-2-4-25(32)29(18)34;1-17(38)23-13-36(25-10-21(6-7-22(23)25)42-28(40)8-5-20-15-43-16-35-20)14-27(39)37-12-19(32)9-26(37)30(41)34-11-18-3-2-4-24(31)29(18)33;5-1-4-2-7-3-6-4;/h2-10,12,15,19,27H,11,13-14,16H2,1H3,(H,35,41);2-4,6-7,10,13,15-16,19,26H,5,8-9,11-12,14H2,1H3,(H,34,41);2-3H,1,5H2;/t19-,27+;19-,26+;;/m11../s1
InChIKeyRFXBLORJMROEMA-HINTXXNVSA-N
MW1409.08 g/mol
LogP10.49
Rot. Bonds20

About CID 158181632

CID 158181632 (PubChem CID 158181632) has the molecular formula C65H58BCl2F4N10O13S2 and a molecular weight of 1409.08 g/mol.

Molecular Properties

Compound NameCID 158181632
PubChem CID158181632
Molecular FormulaC65H58BCl2F4N10O13S2
Molecular Weight1409.08 g/mol
Exact Mass1407.30
IUPAC Name—
SMILESCC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OC(=O)CCc3cscn3)ccc12.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OC(=O)Oc3ccc([N+](=O)[O-])cc3)ccc12.NCc1cscn1.[B]
InChIInChI=1S/C31H25ClF2N4O8.C30H27ClF2N4O5S.C4H6N2S.B/c1-17(39)24-15-36(26-12-22(9-10-23(24)26)46-31(42)45-21-7-5-20(6-8-21)38(43)44)16-28(40)37-14-19(33)11-27(37)30(41)35-13-18-3-2-4-25(32)29(18)34;1-17(38)23-13-36(25-10-21(6-7-22(23)25)42-28(40)8-5-20-15-43-16-35-20)14-27(39)37-12-19(32)9-26(37)30(41)34-11-18-3-2-4-24(31)29(18)33;5-1-4-2-7-3-6-4;/h2-10,12,15,19,27H,11,13-14,16H2,1H3,(H,35,41);2-4,6-7,10,13,15-16,19,26H,5,8-9,11-12,14H2,1H3,(H,34,41);2-3H,1,5H2;/t19-,27+;19-,26+;;/m11../s1
InChIKeyRFXBLORJMROEMA-HINTXXNVSA-N
XLogP10.49
TPSA299.59 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001409.08
LogP ≤ 510.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

3-acctyl-1-(2-((2S,4R)-2-(3-chloro-2-fluorobenzylcarbamoyl)-4-fluoropyrrolidin-1-yl)-2-oxoethyl)-1H-indol-6-yl thiazol-4-ylmethylcarbamate
CID 118323751
[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-[2-[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-3-[2-[1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(1,3-thiazol-4-ylmethylcarbamoyloxy)indol-3-yl]-2-oxoethyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-6-(1,3-thiazol-4-ylmethylcarbamoyloxy)indol-3-yl]-2-oxoethyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] N-(1H-tetrazol-5-ylmethyl)carbamate
CID 123301264
[3-acetyl-1-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] N-(1,3-thiazol-4-ylmethyl)carbamate
CID 130323289
[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] 3-(1,3-thiazol-4-yl)propanoate
CID 147878794
CID 157429878
CID 157429878
CID 158686929
CID 158686929
CID 160181222
CID 160181222
CID 160557287
CID 160557287
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CID 161303027
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CID 162152338

Frequently Asked Questions

What is the IUPAC name of CID 158181632?
The IUPAC name of CID 158181632 (CID 158181632) is not available.
What is the SMILES notation for CID 158181632?
The canonical SMILES for CID 158181632 is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OC(=O)CCc3cscn3)ccc12.CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OC(=O)Oc3ccc([N+](=O)[O-])cc3)ccc12.NCc1cscn1.[B].
What is the InChIKey of CID 158181632?
The InChIKey is RFXBLORJMROEMA-HINTXXNVSA-N. The full InChI is InChI=1S/C31H25ClF2N4O8.C30H27ClF2N4O5S.C4H6N2S.B/c1-17(39)24-15-36(26-12-22(9-10-23(24)26)46-31(42)45-21-7-5-20(6-8-21)38(43)44)16-28(40)37-14-19(33)11-27(37)30(41)35-13-18-3-2-4-25(32)29(18)34;1-17(38)23-13-36(25-10-21(6-7-22(23)25)42-28(40)8-5-20-15-43-16-35-20)14-27(39)37-12-19(32)9-26(37)30(41)34-11-18-3-2-4-24(31)29(18)33;5-1-4-2-7-3-6-4;/h2-10,12,15,19,27H,11,13-14,16H2,1H3,(H,35,41);2-4,6-7,10,13,15-16,19,26H,5,8-9,11-12,14H2,1H3,(H,34,41);2-3H,1,5H2;/t19-,27+;19-,26+;;/m11../s1.
What are the key properties of CID 158181632?
CID 158181632 has a molecular weight of 1409.08 g/mol, XLogP of 10.49, 20 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158181632 is sourced from PubChem (CID 158181632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).