CID 157361921

C87H114F2N24O12S5 — CID 157361921

IUPAC—
SMILESC1CC2c3nnc4n3C(CNC4)CN2C1.CC(C)(C)OC(=O)N1CCC[C@@H]1C=O.CC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nnc(C3CCCN3C(=O)OC(C)(C)C)n21.CC1CNCc2nnc(C3CCCN3C(=O)OC(C)(C)C)n21.Cc1cncc(NN)n1.O=C(O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F.S=S=S=S=S.[2H][2H].[H][H]
InChIInChI=1S/C31H34FN7O4.C16H11FN2O3.C15H25N5O2.C10H15N5.C10H17NO3.C5H8N4.S5.2H2/c1-18-16-37(17-26-34-35-27(39(18)26)25-10-7-13-38(25)30(42)43-31(2,3)4)29(41)22-14-19(11-12-23(22)32)15-24-20-8-5-6-9-21(20)28(40)36-33-24;17-13-6-5-9(7-12(13)16(21)22)8-14-10-3-1-2-4-11(10)15(20)19-18-14;1-10-8-16-9-12-17-18-13(20(10)12)11-6-5-7-19(11)14(21)22-15(2,3)4;1-2-8-10-13-12-9-5-11-4-7(15(9)10)6-14(8)3-1;1-10(2,3)14-9(13)11-6-4-5-8(11)7-12;1-4-2-7-3-5(8-4)9-6;1-3-5-4-2;;/h5-6,8-9,11-12,14,18,25H,7,10,13,15-17H2,1-4H3,(H,36,40);1-7H,8H2,(H,19,20)(H,21,22);10-11,16H,5-9H2,1-4H3;7-8,11H,1-6H2;7-8H,4-6H2,1-3H3;2-3H,6H2,1H3,(H,8,9);;2*1H/t;;;;8-;;;;/m....1..../s1/i;;;;;;;1+1D;
InChIKeyBISWFVADJLDHTJ-WMPJYTDASA-N
MW1888.37 g/mol
LogP11.11
Rot. Bonds10

About CID 157361921

CID 157361921 (PubChem CID 157361921) has the molecular formula C87H114F2N24O12S5 and a molecular weight of 1888.37 g/mol.

Molecular Properties

Compound NameCID 157361921
PubChem CID157361921
Molecular FormulaC87H114F2N24O12S5
Molecular Weight1888.37 g/mol
Exact Mass1886.77
IUPAC Name—
SMILESC1CC2c3nnc4n3C(CNC4)CN2C1.CC(C)(C)OC(=O)N1CCC[C@@H]1C=O.CC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nnc(C3CCCN3C(=O)OC(C)(C)C)n21.CC1CNCc2nnc(C3CCCN3C(=O)OC(C)(C)C)n21.Cc1cncc(NN)n1.O=C(O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F.S=S=S=S=S.[2H][2H].[H][H]
InChIInChI=1S/C31H34FN7O4.C16H11FN2O3.C15H25N5O2.C10H15N5.C10H17NO3.C5H8N4.S5.2H2/c1-18-16-37(17-26-34-35-27(39(18)26)25-10-7-13-38(25)30(42)43-31(2,3)4)29(41)22-14-19(11-12-23(22)32)15-24-20-8-5-6-9-21(20)28(40)36-33-24;17-13-6-5-9(7-12(13)16(21)22)8-14-10-3-1-2-4-11(10)15(20)19-18-14;1-10-8-16-9-12-17-18-13(20(10)12)11-6-5-7-19(11)14(21)22-15(2,3)4;1-2-8-10-13-12-9-5-11-4-7(15(9)10)6-14(8)3-1;1-10(2,3)14-9(13)11-6-4-5-8(11)7-12;1-4-2-7-3-5(8-4)9-6;1-3-5-4-2;;/h5-6,8-9,11-12,14,18,25H,7,10,13,15-17H2,1-4H3,(H,36,40);1-7H,8H2,(H,19,20)(H,21,22);10-11,16H,5-9H2,1-4H3;7-8,11H,1-6H2;7-8H,4-6H2,1-3H3;2-3H,6H2,1H3,(H,8,9);;2*1H/t;;;;8-;;;;/m....1..../s1/i;;;;;;;1+1D;
InChIKeyBISWFVADJLDHTJ-WMPJYTDASA-N
XLogP11.11
TPSA438.06 Ų
H-Bond Donors7
H-Bond Acceptors31
Rotatable Bonds10
Heavy Atoms130
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001888.37
LogP ≤ 511.11
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157361921?
The IUPAC name of CID 157361921 (CID 157361921) is not available.
What is the SMILES notation for CID 157361921?
The canonical SMILES for CID 157361921 is C1CC2c3nnc4n3C(CNC4)CN2C1.CC(C)(C)OC(=O)N1CCC[C@@H]1C=O.CC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nnc(C3CCCN3C(=O)OC(C)(C)C)n21.CC1CNCc2nnc(C3CCCN3C(=O)OC(C)(C)C)n21.Cc1cncc(NN)n1.O=C(O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F.S=S=S=S=S.[2H][2H].[H][H].
What is the InChIKey of CID 157361921?
The InChIKey is BISWFVADJLDHTJ-WMPJYTDASA-N. The full InChI is InChI=1S/C31H34FN7O4.C16H11FN2O3.C15H25N5O2.C10H15N5.C10H17NO3.C5H8N4.S5.2H2/c1-18-16-37(17-26-34-35-27(39(18)26)25-10-7-13-38(25)30(42)43-31(2,3)4)29(41)22-14-19(11-12-23(22)32)15-24-20-8-5-6-9-21(20)28(40)36-33-24;17-13-6-5-9(7-12(13)16(21)22)8-14-10-3-1-2-4-11(10)15(20)19-18-14;1-10-8-16-9-12-17-18-13(20(10)12)11-6-5-7-19(11)14(21)22-15(2,3)4;1-2-8-10-13-12-9-5-11-4-7(15(9)10)6-14(8)3-1;1-10(2,3)14-9(13)11-6-4-5-8(11)7-12;1-4-2-7-3-5(8-4)9-6;1-3-5-4-2;;/h5-6,8-9,11-12,14,18,25H,7,10,13,15-17H2,1-4H3,(H,36,40);1-7H,8H2,(H,19,20)(H,21,22);10-11,16H,5-9H2,1-4H3;7-8,11H,1-6H2;7-8H,4-6H2,1-3H3;2-3H,6H2,1H3,(H,8,9);;2*1H/t;;;;8-;;;;/m....1..../s1/i;;;;;;;1+1D;.
What are the key properties of CID 157361921?
CID 157361921 has a molecular weight of 1888.37 g/mol, XLogP of 11.11, 10 rotatable bonds, 7 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157361921 is sourced from PubChem (CID 157361921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).