CID 59887091

C94H126InN23O26S2 — CID 59887091

About CID 59887091

CID 59887091 (PubChem CID 59887091) has the molecular formula C94H126InN23O26S2 and a molecular weight of 2173.13 g/mol.

Molecular Properties

• Compound Name: CID 59887091
• PubChem CID: 59887091
• Molecular Formula: C94H126InN23O26S2
• Molecular Weight: 2173.13 g/mol
• Exact Mass: 2171.77
• IUPAC Name: —
• SMILES: C=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)NC(CCC(=O)NC(CC)C(=O)NCCNC(=O)CCCOc2cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c3cn(C)c4cc(CNc5ncc[nH]5)ccc4c3=O)C(=O)O)c(C)c2)C(=O)NC(CC)C(=O)NCCNC(=O)CCCOc2cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c3cn(C)c4cc(CNc5ncc[nH]5)ccc4c3=O)C(=O)O)c(C)c2)CCN(CC(=O)O[In])CC1
• InChI: InChI=1S/C94H127N23O26S2.In/c1-10-69(88(131)97-24-22-95-76(119)14-12-38-142-63-40-56(3)84(57(4)41-63)144(138,139)110-72(91(134)135)48-103-86(129)67-51-112(8)74-44-61(16-18-65(74)82(67)127)46-105-93-99-26-27-100-93)107-78(121)21-20-71(108-79(122)53-115-32-36-116(54-80(123)124)34-30-114(50-60(7)118)31-35-117(37-33-115)55-81(125)126)90(133)109-70(11-2)89(132)98-25-23-96-77(120)15-13-39-143-64-42-58(5)85(59(6)43-64)145(140,141)111-73(92(136)137)49-104-87(130)68-52-113(9)75-45-62(17-19-66(75)83(68)128)47-106-94-101-28-29-102-94;/h16-19,26-29,40-45,51-52,69-73,110-111,118H,7,10-15,20-25,30-39,46-50,53-55H2,1-6,8-9H3,(H,95,119)(H,96,120)(H,97,131)(H,98,132)(H,103,129)(H,104,130)(H,107,121)(H,108,122)(H,109,133)(H,123,124)(H,125,126)(H,134,135)(H,136,137)(H2,99,100,105)(H2,101,102,106);/q;+1/p-1/t69?,70?,71?,72-,73-;/m0./s1
• InChIKey: VVMYBEUPMSHRKK-QKOQDJLRSA-M
• XLogP: -0.84
• TPSA: 669.51 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 33
• Rotatable Bonds: 55
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2173.13
LogP ≤ 5	-0.84
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 59887091?

The IUPAC name of CID 59887091 (CID 59887091) is not available.

What is the SMILES notation for CID 59887091?

The canonical SMILES for CID 59887091 is C=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)NC(CCC(=O)NC(CC)C(=O)NCCNC(=O)CCCOc2cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c3cn(C)c4cc(CNc5ncc[nH]5)ccc4c3=O)C(=O)O)c(C)c2)C(=O)NC(CC)C(=O)NCCNC(=O)CCCOc2cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c3cn(C)c4cc(CNc5ncc[nH]5)ccc4c3=O)C(=O)O)c(C)c2)CCN(CC(=O)O[In])CC1.

What is the InChIKey of CID 59887091?

The InChIKey is VVMYBEUPMSHRKK-QKOQDJLRSA-M. The full InChI is InChI=1S/C94H127N23O26S2.In/c1-10-69(88(131)97-24-22-95-76(119)14-12-38-142-63-40-56(3)84(57(4)41-63)144(138,139)110-72(91(134)135)48-103-86(129)67-51-112(8)74-44-61(16-18-65(74)82(67)127)46-105-93-99-26-27-100-93)107-78(121)21-20-71(108-79(122)53-115-32-36-116(54-80(123)124)34-30-114(50-60(7)118)31-35-117(37-33-115)55-81(125)126)90(133)109-70(11-2)89(132)98-25-23-96-77(120)15-13-39-143-64-42-58(5)85(59(6)43-64)145(140,141)111-73(92(136)137)49-104-87(130)68-52-113(9)75-45-62(17-19-66(75)83(68)128)47-106-94-101-28-29-102-94;/h16-19,26-29,40-45,51-52,69-73,110-111,118H,7,10-15,20-25,30-39,46-50,53-55H2,1-6,8-9H3,(H,95,119)(H,96,120)(H,97,131)(H,98,132)(H,103,129)(H,104,130)(H,107,121)(H,108,122)(H,109,133)(H,123,124)(H,125,126)(H,134,135)(H,136,137)(H2,99,100,105)(H2,101,102,106);/q;+1/p-1/t69?,70?,71?,72-,73-;/m0./s1.

What are the key properties of CID 59887091?

CID 59887091 has a molecular weight of 2173.13 g/mol, XLogP of -0.84, 55 rotatable bonds, 19 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for CID 59887091 is sourced from PubChem (CID 59887091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).