CID 157087593

C73H91BrK2N8O25 — CID 157087593

IUPAC—
SMILESC.C=CCBr.C=CCOc1ccc2c(c1)CN([C@@H](CCC(=O)OC(C)(C)C)C(N)=O)C2=O.C=CCOc1ccc2c(c1)CN([C@H]1CCC(=O)NC1=O)C2=O.CC(C)(C)OC(=O)CC[C@@H](C(N)=O)N1Cc2cc(O)ccc2C1=O.O=CCOc1ccc2c(c1)CN([C@H]1CCC(=O)NC1=O)C2=O.O=CO[O-].OOO.[H-].[K+].[K+]
InChIInChI=1S/C20H26N2O5.C17H22N2O5.C16H16N2O4.C15H14N2O5.C3H5Br.CH2O3.CH4.2K.H2O3.H/c1-5-10-26-14-6-7-15-13(11-14)12-22(19(15)25)16(18(21)24)8-9-17(23)27-20(2,3)4;1-17(2,3)24-14(21)7-6-13(15(18)22)19-9-10-8-11(20)4-5-12(10)16(19)23;1-2-7-22-11-3-4-12-10(8-11)9-18(16(12)21)13-5-6-14(19)17-15(13)20;18-5-6-22-10-1-2-11-9(7-10)8-17(15(11)21)12-3-4-13(19)16-14(12)20;1-2-3-4;2-1-4-3;;;;1-3-2;/h5-7,11,16H,1,8-10,12H2,2-4H3,(H2,21,24);4-5,8,13,20H,6-7,9H2,1-3H3,(H2,18,22);2-4,8,13H,1,5-7,9H2,(H,17,19,20);1-2,5,7,12H,3-4,6,8H2,(H,16,19,20);2H,1,3H2;1,3H;1H4;;;1-2H;/q;;;;;;;2*+1;;-1/p-1/t16-;2*13-;12-;;;;;;;/m0000......./s1
InChIKeyZXNFOGKJXKBMRP-VLWWQILBSA-M
MW1638.66 g/mol
LogP-0.75
Rot. Bonds23

About CID 157087593

CID 157087593 (PubChem CID 157087593) has the molecular formula C73H91BrK2N8O25 and a molecular weight of 1638.66 g/mol.

Molecular Properties

Compound NameCID 157087593
PubChem CID157087593
Molecular FormulaC73H91BrK2N8O25
Molecular Weight1638.66 g/mol
Exact Mass1636.46
IUPAC Name—
SMILESC.C=CCBr.C=CCOc1ccc2c(c1)CN([C@@H](CCC(=O)OC(C)(C)C)C(N)=O)C2=O.C=CCOc1ccc2c(c1)CN([C@H]1CCC(=O)NC1=O)C2=O.CC(C)(C)OC(=O)CC[C@@H](C(N)=O)N1Cc2cc(O)ccc2C1=O.O=CCOc1ccc2c(c1)CN([C@H]1CCC(=O)NC1=O)C2=O.O=CO[O-].OOO.[H-].[K+].[K+]
InChIInChI=1S/C20H26N2O5.C17H22N2O5.C16H16N2O4.C15H14N2O5.C3H5Br.CH2O3.CH4.2K.H2O3.H/c1-5-10-26-14-6-7-15-13(11-14)12-22(19(15)25)16(18(21)24)8-9-17(23)27-20(2,3)4;1-17(2,3)24-14(21)7-6-13(15(18)22)19-9-10-8-11(20)4-5-12(10)16(19)23;1-2-7-22-11-3-4-12-10(8-11)9-18(16(12)21)13-5-6-14(19)17-15(13)20;18-5-6-22-10-1-2-11-9(7-10)8-17(15(11)21)12-3-4-13(19)16-14(12)20;1-2-3-4;2-1-4-3;;;;1-3-2;/h5-7,11,16H,1,8-10,12H2,2-4H3,(H2,21,24);4-5,8,13,20H,6-7,9H2,1-3H3,(H2,18,22);2-4,8,13H,1,5-7,9H2,(H,17,19,20);1-2,5,7,12H,3-4,6,8H2,(H,16,19,20);2H,1,3H2;1,3H;1H4;;;1-2H;/q;;;;;;;2*+1;;-1/p-1/t16-;2*13-;12-;;;;;;;/m0000......./s1
InChIKeyZXNFOGKJXKBMRP-VLWWQILBSA-M
XLogP-0.75
TPSA476.40 Ų
H-Bond Donors7
H-Bond Acceptors25
Rotatable Bonds23
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001638.66
LogP ≤ 5-0.75
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157087593?
The IUPAC name of CID 157087593 (CID 157087593) is not available.
What is the SMILES notation for CID 157087593?
The canonical SMILES for CID 157087593 is C.C=CCBr.C=CCOc1ccc2c(c1)CN([C@@H](CCC(=O)OC(C)(C)C)C(N)=O)C2=O.C=CCOc1ccc2c(c1)CN([C@H]1CCC(=O)NC1=O)C2=O.CC(C)(C)OC(=O)CC[C@@H](C(N)=O)N1Cc2cc(O)ccc2C1=O.O=CCOc1ccc2c(c1)CN([C@H]1CCC(=O)NC1=O)C2=O.O=CO[O-].OOO.[H-].[K+].[K+].
What is the InChIKey of CID 157087593?
The InChIKey is ZXNFOGKJXKBMRP-VLWWQILBSA-M. The full InChI is InChI=1S/C20H26N2O5.C17H22N2O5.C16H16N2O4.C15H14N2O5.C3H5Br.CH2O3.CH4.2K.H2O3.H/c1-5-10-26-14-6-7-15-13(11-14)12-22(19(15)25)16(18(21)24)8-9-17(23)27-20(2,3)4;1-17(2,3)24-14(21)7-6-13(15(18)22)19-9-10-8-11(20)4-5-12(10)16(19)23;1-2-7-22-11-3-4-12-10(8-11)9-18(16(12)21)13-5-6-14(19)17-15(13)20;18-5-6-22-10-1-2-11-9(7-10)8-17(15(11)21)12-3-4-13(19)16-14(12)20;1-2-3-4;2-1-4-3;;;;1-3-2;/h5-7,11,16H,1,8-10,12H2,2-4H3,(H2,21,24);4-5,8,13,20H,6-7,9H2,1-3H3,(H2,18,22);2-4,8,13H,1,5-7,9H2,(H,17,19,20);1-2,5,7,12H,3-4,6,8H2,(H,16,19,20);2H,1,3H2;1,3H;1H4;;;1-2H;/q;;;;;;;2*+1;;-1/p-1/t16-;2*13-;12-;;;;;;;/m0000......./s1.
What are the key properties of CID 157087593?
CID 157087593 has a molecular weight of 1638.66 g/mol, XLogP of -0.75, 23 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157087593 is sourced from PubChem (CID 157087593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).