CID 159016344

C168H268Br4N12O52S2 — CID 159016344

About CID 159016344

CID 159016344 (PubChem CID 159016344) has the molecular formula C168H268Br4N12O52S2 and a molecular weight of 3679.81 g/mol.

Molecular Properties

• Compound Name: CID 159016344
• PubChem CID: 159016344
• Molecular Formula: C168H268Br4N12O52S2
• Molecular Weight: 3679.81 g/mol
• Exact Mass: 3673.52
• IUPAC Name: —
• SMILES: CC[C@H](C)[C@H](CC(=O)[C@H]1CCCCN1C(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1)C(C)C.CC[C@H](C)[C@H](CC(=O)[C@H]1CCCCN1C(=O)CCOCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCN1C(=O)C(Br)C(Br)C1=O)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1)C(C)C.O=C(O)CCCCCN1C(=O)C=CC1=O.O=C(O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN1C(=O)C(Br)C(Br)C1=O.[3H][3H].[3H][3H]
• InChI: InChI=1S/C79H129Br2N5O22S.C48H67N5O10S.C31H55Br2NO16.C10H13NO4.2H2/c1-8-60(4)65(76(91)84(7)68(59(2)3)57-70(108-62(6)87)75-83-66(58-109-75)74(90)82-64(54-61(5)79(94)95)55-63-24-10-9-11-25-63)56-69(88)67-26-12-13-28-85(67)71(89)27-50-107-53-52-106-49-23-47-104-45-21-43-102-41-19-39-100-37-17-35-98-33-15-31-96-30-14-32-97-34-16-36-99-38-18-40-101-42-20-44-103-46-22-48-105-51-29-86-77(92)72(80)73(81)78(86)93;1-8-31(4)36(27-40(55)38-19-14-16-23-52(38)42(56)20-13-10-15-24-53-43(57)21-22-44(53)58)47(60)51(7)39(30(2)3)28-41(63-33(6)54)46-50-37(29-64-46)45(59)49-35(25-32(5)48(61)62)26-34-17-11-9-12-18-34;32-28-29(33)31(38)34(30(28)37)2-4-40-6-8-42-10-12-44-14-16-46-18-20-48-22-24-50-26-25-49-23-21-47-19-17-45-15-13-43-11-9-41-7-5-39-3-1-27(35)36;12-8-5-6-9(13)11(8)7-3-1-2-4-10(14)15;;/h9-11,24-25,58-61,64-65,67-68,70,72-73H,8,12-23,26-57H2,1-7H3,(H,82,90)(H,94,95);9,11-12,17-18,21-22,29-32,35-36,38-39,41H,8,10,13-16,19-20,23-28H2,1-7H3,(H,49,59)(H,61,62);28-29H,1-26H2,(H,35,36);5-6H,1-4,7H2,(H,14,15);2*1H/t60-,61-,64+,65-,67+,68+,70+,72?,73?;31-,32-,35+,36-,38+,39+,41+;;;;/m00..../s1/i;;;;2*1+2T
• InChIKey: JTDFPIKPMSAAHJ-DCLJQOISSA-N
• XLogP: 18.63
• TPSA: 772.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 52
• Rotatable Bonds: 138
• Heavy Atoms: 238
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3679.81
LogP ≤ 5	18.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	52

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159016344?

The IUPAC name of CID 159016344 (CID 159016344) is not available.

What is the SMILES notation for CID 159016344?

The canonical SMILES for CID 159016344 is CC[C@H](C)[C@H](CC(=O)[C@H]1CCCCN1C(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1)C(C)C.CC[C@H](C)[C@H](CC(=O)[C@H]1CCCCN1C(=O)CCOCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCN1C(=O)C(Br)C(Br)C1=O)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1)C(C)C.O=C(O)CCCCCN1C(=O)C=CC1=O.O=C(O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN1C(=O)C(Br)C(Br)C1=O.[3H][3H].[3H][3H].

What is the InChIKey of CID 159016344?

The InChIKey is JTDFPIKPMSAAHJ-DCLJQOISSA-N. The full InChI is InChI=1S/C79H129Br2N5O22S.C48H67N5O10S.C31H55Br2NO16.C10H13NO4.2H2/c1-8-60(4)65(76(91)84(7)68(59(2)3)57-70(108-62(6)87)75-83-66(58-109-75)74(90)82-64(54-61(5)79(94)95)55-63-24-10-9-11-25-63)56-69(88)67-26-12-13-28-85(67)71(89)27-50-107-53-52-106-49-23-47-104-45-21-43-102-41-19-39-100-37-17-35-98-33-15-31-96-30-14-32-97-34-16-36-99-38-18-40-101-42-20-44-103-46-22-48-105-51-29-86-77(92)72(80)73(81)78(86)93;1-8-31(4)36(27-40(55)38-19-14-16-23-52(38)42(56)20-13-10-15-24-53-43(57)21-22-44(53)58)47(60)51(7)39(30(2)3)28-41(63-33(6)54)46-50-37(29-64-46)45(59)49-35(25-32(5)48(61)62)26-34-17-11-9-12-18-34;32-28-29(33)31(38)34(30(28)37)2-4-40-6-8-42-10-12-44-14-16-46-18-20-48-22-24-50-26-25-49-23-21-47-19-17-45-15-13-43-11-9-41-7-5-39-3-1-27(35)36;12-8-5-6-9(13)11(8)7-3-1-2-4-10(14)15;;/h9-11,24-25,58-61,64-65,67-68,70,72-73H,8,12-23,26-57H2,1-7H3,(H,82,90)(H,94,95);9,11-12,17-18,21-22,29-32,35-36,38-39,41H,8,10,13-16,19-20,23-28H2,1-7H3,(H,49,59)(H,61,62);28-29H,1-26H2,(H,35,36);5-6H,1-4,7H2,(H,14,15);2*1H/t60-,61-,64+,65-,67+,68+,70+,72?,73?;31-,32-,35+,36-,38+,39+,41+;;;;/m00..../s1/i;;;;2*1+2T.

What are the key properties of CID 159016344?

CID 159016344 has a molecular weight of 3679.81 g/mol, XLogP of 18.63, 138 rotatable bonds, 6 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159016344 is sourced from PubChem (CID 159016344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).