CID 158186713

C99H130ClI6N18O12S4- — CID 158186713

IUPAC—
SMILESC.C.C.CC(C)c1nc(CN(C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1.CC(C)c1nc(CN(C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cs1.COC(=O)[C@@H](N)Cc1c[nH]c2ccccc12.COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)N(C)Cc1csc(C(C)C)n1.Cl.I.II.I[I-]I.[2H]N
InChIInChI=1S/C43H49N7O4S2.C21H26N4O3S.C20H24N4O3S.C12H14N2O2.3CH4.ClH.I3.I2.HI.H3N/c1-29(2)41-47-35(27-55-41)25-50(3)42(52)49-39(22-32-23-45-38-17-11-10-16-37(32)38)40(51)46-33(20-30-12-6-4-7-13-30)18-19-34(21-31-14-8-5-9-15-31)48-43(53)54-26-36-24-44-28-56-36;1-13(2)19-23-15(12-29-19)11-25(3)21(27)24-18(20(26)28-4)9-14-10-22-17-8-6-5-7-16(14)17;1-12(2)18-22-14(11-28-18)10-24(3)20(27)23-17(19(25)26)8-13-9-21-16-7-5-4-6-15(13)16;1-16-12(15)10(13)6-8-7-14-11-5-3-2-4-9(8)11;;;;;1-3-2;1-2;;/h4-17,23-24,27-29,33-34,39,45H,18-22,25-26H2,1-3H3,(H,46,51)(H,48,53)(H,49,52);5-8,10,12-13,18,22H,9,11H2,1-4H3,(H,24,27);4-7,9,11-12,17,21H,8,10H2,1-3H3,(H,23,27)(H,25,26);2-5,7,10,14H,6,13H2,1H3;3*1H4;1H;;;1H;1H3/q;;;;;;;;-1;;;/t33-,34-,39+;18-;17-;10-;;;;;;;;/m1000......../s1/i/hD
InChIKeyBJAAVFPEORUUBL-JMLQPJOZSA-N
MW2690.39 g/mol
LogP20.13
Rot. Bonds35

About CID 158186713

CID 158186713 (PubChem CID 158186713) has the molecular formula C99H130ClI6N18O12S4- and a molecular weight of 2690.39 g/mol.

Molecular Properties

Compound NameCID 158186713
PubChem CID158186713
Molecular FormulaC99H130ClI6N18O12S4-
Molecular Weight2690.39 g/mol
Exact Mass2688.30
IUPAC Name—
SMILESC.C.C.CC(C)c1nc(CN(C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1.CC(C)c1nc(CN(C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cs1.COC(=O)[C@@H](N)Cc1c[nH]c2ccccc12.COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)N(C)Cc1csc(C(C)C)n1.Cl.I.II.I[I-]I.[2H]N
InChIInChI=1S/C43H49N7O4S2.C21H26N4O3S.C20H24N4O3S.C12H14N2O2.3CH4.ClH.I3.I2.HI.H3N/c1-29(2)41-47-35(27-55-41)25-50(3)42(52)49-39(22-32-23-45-38-17-11-10-16-37(32)38)40(51)46-33(20-30-12-6-4-7-13-30)18-19-34(21-31-14-8-5-9-15-31)48-43(53)54-26-36-24-44-28-56-36;1-13(2)19-23-15(12-29-19)11-25(3)21(27)24-18(20(26)28-4)9-14-10-22-17-8-6-5-7-16(14)17;1-12(2)18-22-14(11-28-18)10-24(3)20(27)23-17(19(25)26)8-13-9-21-16-7-5-4-6-15(13)16;1-16-12(15)10(13)6-8-7-14-11-5-3-2-4-9(8)11;;;;;1-3-2;1-2;;/h4-17,23-24,27-29,33-34,39,45H,18-22,25-26H2,1-3H3,(H,46,51)(H,48,53)(H,49,52);5-8,10,12-13,18,22H,9,11H2,1-4H3,(H,24,27);4-7,9,11-12,17,21H,8,10H2,1-3H3,(H,23,27)(H,25,26);2-5,7,10,14H,6,13H2,1H3;3*1H4;1H;;;1H;1H3/q;;;;;;;;-1;;;/t33-,34-,39+;18-;17-;10-;;;;;;;;/m1000......../s1/i/hD
InChIKeyBJAAVFPEORUUBL-JMLQPJOZSA-N
XLogP20.13
TPSA430.09 Ų
H-Bond Donors12
H-Bond Acceptors21
Rotatable Bonds35
Heavy Atoms140
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002690.39
LogP ≤ 520.13
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158186713?
The IUPAC name of CID 158186713 (CID 158186713) is not available.
What is the SMILES notation for CID 158186713?
The canonical SMILES for CID 158186713 is C.C.C.CC(C)c1nc(CN(C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1.CC(C)c1nc(CN(C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cs1.COC(=O)[C@@H](N)Cc1c[nH]c2ccccc12.COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)N(C)Cc1csc(C(C)C)n1.Cl.I.II.I[I-]I.[2H]N.
What is the InChIKey of CID 158186713?
The InChIKey is BJAAVFPEORUUBL-JMLQPJOZSA-N. The full InChI is InChI=1S/C43H49N7O4S2.C21H26N4O3S.C20H24N4O3S.C12H14N2O2.3CH4.ClH.I3.I2.HI.H3N/c1-29(2)41-47-35(27-55-41)25-50(3)42(52)49-39(22-32-23-45-38-17-11-10-16-37(32)38)40(51)46-33(20-30-12-6-4-7-13-30)18-19-34(21-31-14-8-5-9-15-31)48-43(53)54-26-36-24-44-28-56-36;1-13(2)19-23-15(12-29-19)11-25(3)21(27)24-18(20(26)28-4)9-14-10-22-17-8-6-5-7-16(14)17;1-12(2)18-22-14(11-28-18)10-24(3)20(27)23-17(19(25)26)8-13-9-21-16-7-5-4-6-15(13)16;1-16-12(15)10(13)6-8-7-14-11-5-3-2-4-9(8)11;;;;;1-3-2;1-2;;/h4-17,23-24,27-29,33-34,39,45H,18-22,25-26H2,1-3H3,(H,46,51)(H,48,53)(H,49,52);5-8,10,12-13,18,22H,9,11H2,1-4H3,(H,24,27);4-7,9,11-12,17,21H,8,10H2,1-3H3,(H,23,27)(H,25,26);2-5,7,10,14H,6,13H2,1H3;3*1H4;1H;;;1H;1H3/q;;;;;;;;-1;;;/t33-,34-,39+;18-;17-;10-;;;;;;;;/m1000......../s1/i/hD.
What are the key properties of CID 158186713?
CID 158186713 has a molecular weight of 2690.39 g/mol, XLogP of 20.13, 35 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158186713 is sourced from PubChem (CID 158186713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).