CID 163648585

C118H142N22O38S6 — CID 163648585

About CID 163648585

CID 163648585 (PubChem CID 163648585) has the molecular formula C118H142N22O38S6 and a molecular weight of 2668.95 g/mol.

Molecular Properties

• Compound Name: CID 163648585
• PubChem CID: 163648585
• Molecular Formula: C118H142N22O38S6
• Molecular Weight: 2668.95 g/mol
• Exact Mass: 2666.82
• IUPAC Name: —
• SMILES: C=C(CNC(=O)CCN)NC(C)C(=O)NC1CSCCS(=O)(=O)N2Cc3cc(cc(C(=O)O)c3)CN3Cc4cc(cc(C(=O)O)c4)CN(Cc4cc(cc(C(=O)O)c4)C2)S(=O)(=O)CCSCC(NC(=O)C(C)NC(=O)C(Cc2cccc4ccccc24)NC(=O)C2(CC2CC(=O)O)NC(=O)C(CC(N)=O)NC(=O)C(C)NC1=O)C(=O)NC1(CC1CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC12C(=O)NC(C(=O)NC(C(N)=O)CSCCS3(=O)=O)C(C)(C)C1C2C(=O)O
• InChI: InChI=1S/C118H142N22O38S6/c1-59(49-122-89(143)23-24-119)123-60(2)97(151)130-86-57-180-26-29-183(175,176)139-52-67-31-65(34-73(36-67)108(162)163)50-138-51-66-32-69(38-74(35-66)109(164)165)54-140(55-70-33-68(53-139)37-75(39-70)110(166)167)184(177,178)30-27-181-58-87(131-99(153)62(4)124-100(154)82(42-72-17-12-16-71-15-10-11-18-79(71)72)132-112(170)116(47-76(116)43-90(144)145)135-104(158)83(45-88(120)142)126-98(152)61(3)125-103(86)157)106(160)136-117(48-77(117)44-91(146)147)113(171)133-84(46-92(148)149)102(156)127-80(40-63-13-8-7-9-14-63)101(155)128-81(41-64-19-21-78(141)22-20-64)105(159)137-118-93(111(168)169)94(118)115(5,6)95(134-114(118)172)107(161)129-85(96(121)150)56-179-25-28-182(138,173)174/h7-22,31-39,60-62,76-77,80-87,93-95,123,141H,1,23-30,40-58,119H2,2-6H3,(H2,120,142)(H2,121,150)(H,122,143)(H,124,154)(H,125,157)(H,126,152)(H,127,156)(H,128,155)(H,129,161)(H,130,151)(H,131,153)(H,132,170)(H,133,171)(H,134,172)(H,135,158)(H,136,160)(H,137,159)(H,144,145)(H,146,147)(H,148,149)(H,162,163)(H,164,165)(H,166,167)(H,168,169)
• InChIKey: IKHUPPXXTJAUEG-UHFFFAOYSA-N
• XLogP: -4.01
• TPSA: 954.20 Ų
• H-Bond Donors: 27
• H-Bond Acceptors: 36
• Rotatable Bonds: 27
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2668.95
LogP ≤ 5	-4.01
H-Bond Donors ≤ 5	27
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'crown_ether', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 163648585?

The IUPAC name of CID 163648585 (CID 163648585) is not available.

What is the SMILES notation for CID 163648585?

The canonical SMILES for CID 163648585 is C=C(CNC(=O)CCN)NC(C)C(=O)NC1CSCCS(=O)(=O)N2Cc3cc(cc(C(=O)O)c3)CN3Cc4cc(cc(C(=O)O)c4)CN(Cc4cc(cc(C(=O)O)c4)C2)S(=O)(=O)CCSCC(NC(=O)C(C)NC(=O)C(Cc2cccc4ccccc24)NC(=O)C2(CC2CC(=O)O)NC(=O)C(CC(N)=O)NC(=O)C(C)NC1=O)C(=O)NC1(CC1CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC12C(=O)NC(C(=O)NC(C(N)=O)CSCCS3(=O)=O)C(C)(C)C1C2C(=O)O.

What is the InChIKey of CID 163648585?

The InChIKey is IKHUPPXXTJAUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C118H142N22O38S6/c1-59(49-122-89(143)23-24-119)123-60(2)97(151)130-86-57-180-26-29-183(175,176)139-52-67-31-65(34-73(36-67)108(162)163)50-138-51-66-32-69(38-74(35-66)109(164)165)54-140(55-70-33-68(53-139)37-75(39-70)110(166)167)184(177,178)30-27-181-58-87(131-99(153)62(4)124-100(154)82(42-72-17-12-16-71-15-10-11-18-79(71)72)132-112(170)116(47-76(116)43-90(144)145)135-104(158)83(45-88(120)142)126-98(152)61(3)125-103(86)157)106(160)136-117(48-77(117)44-91(146)147)113(171)133-84(46-92(148)149)102(156)127-80(40-63-13-8-7-9-14-63)101(155)128-81(41-64-19-21-78(141)22-20-64)105(159)137-118-93(111(168)169)94(118)115(5,6)95(134-114(118)172)107(161)129-85(96(121)150)56-179-25-28-182(138,173)174/h7-22,31-39,60-62,76-77,80-87,93-95,123,141H,1,23-30,40-58,119H2,2-6H3,(H2,120,142)(H2,121,150)(H,122,143)(H,124,154)(H,125,157)(H,126,152)(H,127,156)(H,128,155)(H,129,161)(H,130,151)(H,131,153)(H,132,170)(H,133,171)(H,134,172)(H,135,158)(H,136,160)(H,137,159)(H,144,145)(H,146,147)(H,148,149)(H,162,163)(H,164,165)(H,166,167)(H,168,169).

What are the key properties of CID 163648585?

CID 163648585 has a molecular weight of 2668.95 g/mol, XLogP of -4.01, 27 rotatable bonds, 27 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for CID 163648585 is sourced from PubChem (CID 163648585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).