CID 136617620

C32H33BFN5O7S — CID 136617620

IUPAC—
SMILES[B]N(C)Cc1cc(NC(=O)OCCc2c(C)cc(C(Nc3cc4c(=O)[nH]cnc4cc3F)C(=O)O)cc2C)ccc1S(=O)(=O)C1CC1
InChIInChI=1S/C32H33BFN5O7S/c1-17-10-19(29(31(41)42)38-27-13-24-26(14-25(27)34)35-16-36-30(24)40)11-18(2)23(17)8-9-46-32(43)37-21-4-7-28(20(12-21)15-39(3)33)47(44,45)22-5-6-22/h4,7,10-14,16,22,29,38H,5-6,8-9,15H2,1-3H3,(H,37,43)(H,41,42)(H,35,36,40)
InChIKeyKCEYESPBOZSBGB-UHFFFAOYSA-N
MW661.52 g/mol
LogP4.16
Rot. Bonds12

About CID 136617620

CID 136617620 (PubChem CID 136617620) has the molecular formula C32H33BFN5O7S and a molecular weight of 661.52 g/mol.

Molecular Properties

Compound NameCID 136617620
PubChem CID136617620
Molecular FormulaC32H33BFN5O7S
Molecular Weight661.52 g/mol
Exact Mass661.22
IUPAC Name—
SMILES[B]N(C)Cc1cc(NC(=O)OCCc2c(C)cc(C(Nc3cc4c(=O)[nH]cnc4cc3F)C(=O)O)cc2C)ccc1S(=O)(=O)C1CC1
InChIInChI=1S/C32H33BFN5O7S/c1-17-10-19(29(31(41)42)38-27-13-24-26(14-25(27)34)35-16-36-30(24)40)11-18(2)23(17)8-9-46-32(43)37-21-4-7-28(20(12-21)15-39(3)33)47(44,45)22-5-6-22/h4,7,10-14,16,22,29,38H,5-6,8-9,15H2,1-3H3,(H,37,43)(H,41,42)(H,35,36,40)
InChIKeyKCEYESPBOZSBGB-UHFFFAOYSA-N
XLogP4.16
TPSA170.79 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.52
LogP ≤ 54.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-(4-(2-(3-((Tert-butoxycarbonyl(methyl)amino)methyl)-4-(isopropylsulfonyl)phenylcarbamoyloxy)ethyl)-3-ethylphenyl)-2-(5-carbamoyl-2-fluorophenylamino)acetic acid
CID 57842725
2-[4-[(1R)-2-[[4-cyclopropylsulfonyl-3-(methylaminomethyl)phenyl]carbamoyloxy]-1-fluoroethyl]phenyl]-2-[(1-oxo-2H-isoquinolin-7-yl)amino]acetic acid
CID 59315314
2-[4-[2-[[4-cyclopropylsulfonyl-3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]carbamoyloxy]ethyl]-3,5-dimethylphenyl]-2-[(7-fluoro-4-oxo-3H-quinazolin-6-yl)amino]acetic acid
CID 136123325
7-cyclopropylsulfonyl-2-[(7-fluoro-4-oxo-3H-quinazolin-6-yl)amino]-4,17,20-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-3,12-dione
CID 136123326
2-[4-[2-[[4-cyclopropylsulfonyl-3-(methylaminomethyl)phenyl]carbamoyloxy]ethyl]-3,5-dimethylphenyl]-2-[(7-fluoro-4-oxo-3H-quinazolin-6-yl)amino]acetic acid
CID 136123336
2-[4-[[[3-(aminomethyl)-4-propan-2-ylsulfonylphenyl]carbamoyl-methylamino]methyl]-3-methylphenyl]-2-[(7-fluoro-4-oxo-3H-quinazolin-6-yl)amino]acetic acid
CID 136123344
(2R,15R)-7-cyclopropylsulfonyl-2-[(7-fluoro-4-oxo-3H-quinazolin-6-yl)amino]-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione
CID 136123368
(2R,15R)-7-cyclopropylsulfonyl-4,15,17-trimethyl-2-[(4-oxo-3H-quinazolin-6-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione;2,2,2-trifluoroacetic acid
CID 136330704
(2R,15R)-7-cyclopropylsulfonyl-15-ethyl-4,17-dimethyl-2-[(4-oxo-3H-quinazolin-6-yl)amino]-13-oxa-4,11-diazatricyclo[14.2.2.16,10]henicosa-1(18),6,8,10(21),16,19-hexaene-3,12-dione;2,2,2-trifluoroacetic acid
CID 136330712
14-[(7-fluoro-4-oxo-3H-quinazolin-6-yl)amino]-3,17,18-trimethyl-9-propan-2-ylsulfonyl-3,5,12-triazatricyclo[13.2.2.16,10]icosa-1(18),6(20),7,9,15(19),16-hexaene-4,13-dione;2,2,2-trifluoroacetic acid
CID 136330720
17,20-dimethyl-2-[(4-oxo-3H-quinazolin-6-yl)amino]-14-propanoyl-7-propan-2-ylsulfonyl-4,11,14-triazatricyclo[14.2.2.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaene-3,12-dione;2,2,2-trifluoroacetic acid
CID 136330721
2-[17,20-dimethyl-3,12-dioxo-2-[(4-oxo-3H-quinazolin-6-yl)amino]-7-propan-2-ylsulfonyl-4,11,14-triazatricyclo[14.2.2.16,10]henicosa-1(19),6,8,10(21),16(20),17-hexaen-14-yl]acetic acid;bis(2,2,2-trifluoroacetic acid)
CID 136330725

Frequently Asked Questions

What is the IUPAC name of CID 136617620?
The IUPAC name of CID 136617620 (CID 136617620) is not available.
What is the SMILES notation for CID 136617620?
The canonical SMILES for CID 136617620 is [B]N(C)Cc1cc(NC(=O)OCCc2c(C)cc(C(Nc3cc4c(=O)[nH]cnc4cc3F)C(=O)O)cc2C)ccc1S(=O)(=O)C1CC1.
What is the InChIKey of CID 136617620?
The InChIKey is KCEYESPBOZSBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33BFN5O7S/c1-17-10-19(29(31(41)42)38-27-13-24-26(14-25(27)34)35-16-36-30(24)40)11-18(2)23(17)8-9-46-32(43)37-21-4-7-28(20(12-21)15-39(3)33)47(44,45)22-5-6-22/h4,7,10-14,16,22,29,38H,5-6,8-9,15H2,1-3H3,(H,37,43)(H,41,42)(H,35,36,40).
What are the key properties of CID 136617620?
CID 136617620 has a molecular weight of 661.52 g/mol, XLogP of 4.16, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 136617620 is sourced from PubChem (CID 136617620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).