CID 158894220

C145H194B3N31O41S4 — CID 158894220

IUPAC—
SMILESC.[B]C(=O)CCCOCCOCCNC(=O)[C@H](CCCCn1cc(CCCC(=O)Nc2nnc(C)s2)nn1)NC(=O)C[C@H](NC(=O)C[C@H](NC(=O)CCC(C)(c1ccc(O)cc1)c1ccc(O)cc1)C(=O)O)C(=O)O.[B]CC(=S)CCCOCCOCCNC(=O)[C@H](CCCCn1cc(CCCC(=O)Nc2nnc(C)s2)nn1)NC(=O)C[C@H](NC(=O)C[C@H](NC(=O)CCC(C)(c1ccc(O)cc1)c1ccc(O)cc1)C(=O)O)C(=O)O.[B]NC(=O)CCOCCOCCNC(=O)[C@H](CCCCn1cc(CCCC(=O)Nc2nnc(C)s2)nn1)NC(=O)C[C@H](NC(=O)C[C@H](NC(=O)CCC(C)(c1ccc(O)cc1)c1ccc(O)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C49H65BN10O13S2.C48H63BN10O14S.C47H62BN11O14S.CH4/c1-31-56-58-48(75-31)55-41(63)10-5-7-34-30-60(59-57-34)22-4-3-9-38(45(67)51-21-24-73-26-25-72-23-6-8-37(74)29-50)52-43(65)28-40(47(70)71)54-44(66)27-39(46(68)69)53-42(64)19-20-49(2,32-11-15-35(61)16-12-32)33-13-17-36(62)18-14-33;1-30-55-57-47(74-30)54-40(63)10-5-7-33-29-59(58-56-33)22-4-3-8-36(44(67)50-21-24-73-26-25-72-23-6-9-39(49)62)51-42(65)28-38(46(70)71)53-43(66)27-37(45(68)69)52-41(64)19-20-48(2,31-11-15-34(60)16-12-31)32-13-17-35(61)18-14-32;1-29-55-57-46(74-29)53-38(62)8-5-6-32-28-59(58-56-32)21-4-3-7-35(43(67)49-20-23-73-25-24-72-22-18-40(64)54-48)50-41(65)27-37(45(70)71)52-42(66)26-36(44(68)69)51-39(63)17-19-47(2,30-9-13-33(60)14-10-30)31-11-15-34(61)16-12-31;/h11-18,30,38-40,61-62H,3-10,19-29H2,1-2H3,(H,51,67)(H,52,65)(H,53,64)(H,54,66)(H,68,69)(H,70,71)(H,55,58,63);11-18,29,36-38,60-61H,3-10,19-28H2,1-2H3,(H,50,67)(H,51,65)(H,52,64)(H,53,66)(H,68,69)(H,70,71)(H,54,57,63);9-16,28,35-37,60-61H,3-8,17-27H2,1-2H3,(H,49,67)(H,50,65)(H,51,63)(H,52,66)(H,54,64)(H,68,69)(H,70,71)(H,53,57,62);1H4/t38-,39-,40-;36-,37-,38-;35-,36-,37-;/m000./s1
InChIKeyHGRLOSBZZCGEBC-TYSZUCKCSA-N
MW3188.03 g/mol
LogP6.40
Rot. Bonds105

About CID 158894220

CID 158894220 (PubChem CID 158894220) has the molecular formula C145H194B3N31O41S4 and a molecular weight of 3188.03 g/mol.

Molecular Properties

Compound NameCID 158894220
PubChem CID158894220
Molecular FormulaC145H194B3N31O41S4
Molecular Weight3188.03 g/mol
Exact Mass3186.32
IUPAC Name—
SMILESC.[B]C(=O)CCCOCCOCCNC(=O)[C@H](CCCCn1cc(CCCC(=O)Nc2nnc(C)s2)nn1)NC(=O)C[C@H](NC(=O)C[C@H](NC(=O)CCC(C)(c1ccc(O)cc1)c1ccc(O)cc1)C(=O)O)C(=O)O.[B]CC(=S)CCCOCCOCCNC(=O)[C@H](CCCCn1cc(CCCC(=O)Nc2nnc(C)s2)nn1)NC(=O)C[C@H](NC(=O)C[C@H](NC(=O)CCC(C)(c1ccc(O)cc1)c1ccc(O)cc1)C(=O)O)C(=O)O.[B]NC(=O)CCOCCOCCNC(=O)[C@H](CCCCn1cc(CCCC(=O)Nc2nnc(C)s2)nn1)NC(=O)C[C@H](NC(=O)C[C@H](NC(=O)CCC(C)(c1ccc(O)cc1)c1ccc(O)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C49H65BN10O13S2.C48H63BN10O14S.C47H62BN11O14S.CH4/c1-31-56-58-48(75-31)55-41(63)10-5-7-34-30-60(59-57-34)22-4-3-9-38(45(67)51-21-24-73-26-25-72-23-6-8-37(74)29-50)52-43(65)28-40(47(70)71)54-44(66)27-39(46(68)69)53-42(64)19-20-49(2,32-11-15-35(61)16-12-32)33-13-17-36(62)18-14-33;1-30-55-57-47(74-30)54-40(63)10-5-7-33-29-59(58-56-33)22-4-3-8-36(44(67)50-21-24-73-26-25-72-23-6-9-39(49)62)51-42(65)28-38(46(70)71)53-43(66)27-37(45(68)69)52-41(64)19-20-48(2,31-11-15-34(60)16-12-31)32-13-17-35(61)18-14-32;1-29-55-57-46(74-29)53-38(62)8-5-6-32-28-59(58-56-32)21-4-3-7-35(43(67)49-20-23-73-25-24-72-22-18-40(64)54-48)50-41(65)27-37(45(70)71)52-42(66)26-36(44(68)69)51-39(63)17-19-47(2,30-9-13-33(60)14-10-30)31-11-15-34(61)16-12-31;/h11-18,30,38-40,61-62H,3-10,19-29H2,1-2H3,(H,51,67)(H,52,65)(H,53,64)(H,54,66)(H,68,69)(H,70,71)(H,55,58,63);11-18,29,36-38,60-61H,3-10,19-28H2,1-2H3,(H,50,67)(H,51,65)(H,52,64)(H,53,66)(H,68,69)(H,70,71)(H,54,57,63);9-16,28,35-37,60-61H,3-8,17-27H2,1-2H3,(H,49,67)(H,50,65)(H,51,63)(H,52,66)(H,54,64)(H,68,69)(H,70,71)(H,53,57,62);1H4/t38-,39-,40-;36-,37-,38-;35-,36-,37-;/m000./s1
InChIKeyHGRLOSBZZCGEBC-TYSZUCKCSA-N
XLogP6.40
TPSA1052.70 Ų
H-Bond Donors28
H-Bond Acceptors54
Rotatable Bonds105
Heavy Atoms224
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003188.03
LogP ≤ 56.40
H-Bond Donors ≤ 528
H-Bond Acceptors ≤ 1054

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze CID 158894220 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 158894220?
The IUPAC name of CID 158894220 (CID 158894220) is not available.
What is the SMILES notation for CID 158894220?
The canonical SMILES for CID 158894220 is C.[B]C(=O)CCCOCCOCCNC(=O)[C@H](CCCCn1cc(CCCC(=O)Nc2nnc(C)s2)nn1)NC(=O)C[C@H](NC(=O)C[C@H](NC(=O)CCC(C)(c1ccc(O)cc1)c1ccc(O)cc1)C(=O)O)C(=O)O.[B]CC(=S)CCCOCCOCCNC(=O)[C@H](CCCCn1cc(CCCC(=O)Nc2nnc(C)s2)nn1)NC(=O)C[C@H](NC(=O)C[C@H](NC(=O)CCC(C)(c1ccc(O)cc1)c1ccc(O)cc1)C(=O)O)C(=O)O.[B]NC(=O)CCOCCOCCNC(=O)[C@H](CCCCn1cc(CCCC(=O)Nc2nnc(C)s2)nn1)NC(=O)C[C@H](NC(=O)C[C@H](NC(=O)CCC(C)(c1ccc(O)cc1)c1ccc(O)cc1)C(=O)O)C(=O)O.
What is the InChIKey of CID 158894220?
The InChIKey is HGRLOSBZZCGEBC-TYSZUCKCSA-N. The full InChI is InChI=1S/C49H65BN10O13S2.C48H63BN10O14S.C47H62BN11O14S.CH4/c1-31-56-58-48(75-31)55-41(63)10-5-7-34-30-60(59-57-34)22-4-3-9-38(45(67)51-21-24-73-26-25-72-23-6-8-37(74)29-50)52-43(65)28-40(47(70)71)54-44(66)27-39(46(68)69)53-42(64)19-20-49(2,32-11-15-35(61)16-12-32)33-13-17-36(62)18-14-33;1-30-55-57-47(74-30)54-40(63)10-5-7-33-29-59(58-56-33)22-4-3-8-36(44(67)50-21-24-73-26-25-72-23-6-9-39(49)62)51-42(65)28-38(46(70)71)53-43(66)27-37(45(68)69)52-41(64)19-20-48(2,31-11-15-34(60)16-12-31)32-13-17-35(61)18-14-32;1-29-55-57-46(74-29)53-38(62)8-5-6-32-28-59(58-56-32)21-4-3-7-35(43(67)49-20-23-73-25-24-72-22-18-40(64)54-48)50-41(65)27-37(45(70)71)52-42(66)26-36(44(68)69)51-39(63)17-19-47(2,30-9-13-33(60)14-10-30)31-11-15-34(61)16-12-31;/h11-18,30,38-40,61-62H,3-10,19-29H2,1-2H3,(H,51,67)(H,52,65)(H,53,64)(H,54,66)(H,68,69)(H,70,71)(H,55,58,63);11-18,29,36-38,60-61H,3-10,19-28H2,1-2H3,(H,50,67)(H,51,65)(H,52,64)(H,53,66)(H,68,69)(H,70,71)(H,54,57,63);9-16,28,35-37,60-61H,3-8,17-27H2,1-2H3,(H,49,67)(H,50,65)(H,51,63)(H,52,66)(H,54,64)(H,68,69)(H,70,71)(H,53,57,62);1H4/t38-,39-,40-;36-,37-,38-;35-,36-,37-;/m000./s1.
What are the key properties of CID 158894220?
CID 158894220 has a molecular weight of 3188.03 g/mol, XLogP of 6.40, 105 rotatable bonds, 28 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158894220 is sourced from PubChem (CID 158894220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).