CID 158180767

C132H144N16O27S2 — CID 158180767

IUPAC—
SMILESCCNC(=O)c1ccc2c(/C(=N/c3ccc(N(CCN(C)C)S(C)(=O)=O)cc3)c3ccccc3)c(O)[nH]c2c1.CCNC(=O)c1ccc2c(/C(=N/c3ccc(N(CCNC)S(C)(=O)=O)cc3)c3ccccc3)c(O)[nH]c2c1.CCNC(=O)c1ccc2c(C(=O)c3ccccc3)c(O)[nH]c2c1.COC(=O)c1ccc2c(C(=O)c3ccccc3)c(O)n(C(C)=O)c2c1.COC(=O)c1ccc2c(c1)N(C(C)=O)C(=O)C2.COC(=O)c1ccc2c(c1)NC(=O)C2.O=C(O)c1ccc2c(C(=O)c3ccccc3)c(O)[nH]c2c1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H].[H][2H].[H][2H]
InChIInChI=1S/C29H33N5O4S.C28H31N5O4S.C19H15NO5.C18H16N2O3.C16H11NO4.C12H11NO4.C10H9NO3.9H2/c1-5-30-28(35)21-11-16-24-25(19-21)32-29(36)26(24)27(20-9-7-6-8-10-20)31-22-12-14-23(15-13-22)34(39(4,37)38)18-17-33(2)3;1-4-30-27(34)20-10-15-23-24(18-20)32-28(35)25(23)26(19-8-6-5-7-9-19)31-21-11-13-22(14-12-21)33(17-16-29-2)38(3,36)37;1-11(21)20-15-10-13(19(24)25-2)8-9-14(15)16(18(20)23)17(22)12-6-4-3-5-7-12;1-2-19-17(22)12-8-9-13-14(10-12)20-18(23)15(13)16(21)11-6-4-3-5-7-11;18-14(9-4-2-1-3-5-9)13-11-7-6-10(16(20)21)8-12(11)17-15(13)19;1-7(14)13-10-5-9(12(16)17-2)4-3-8(10)6-11(13)15;1-14-10(13)7-3-2-6-5-9(12)11-8(6)4-7;;;;;;;;;/h6-16,19,32,36H,5,17-18H2,1-4H3,(H,30,35);5-15,18,29,32,35H,4,16-17H2,1-3H3,(H,30,34);3-10,23H,1-2H3;3-10,20,23H,2H2,1H3,(H,19,22);1-8,17,19H,(H,20,21);3-5H,6H2,1-2H3;2-4H,5H2,1H3,(H,11,12);9*1H/b31-27+;31-26+;;;;;;;;;;;;;;/i;;;;;;;6*1+1D;3*1+1
InChIKeyKUPZGZHEPGIHMJ-UZHGGVOASA-N
MW2465.91 g/mol
LogP20.67
Rot. Bonds32

About CID 158180767

CID 158180767 (PubChem CID 158180767) has the molecular formula C132H144N16O27S2 and a molecular weight of 2465.91 g/mol.

Molecular Properties

Compound NameCID 158180767
PubChem CID158180767
Molecular FormulaC132H144N16O27S2
Molecular Weight2465.91 g/mol
Exact Mass2464.08
IUPAC Name—
SMILESCCNC(=O)c1ccc2c(/C(=N/c3ccc(N(CCN(C)C)S(C)(=O)=O)cc3)c3ccccc3)c(O)[nH]c2c1.CCNC(=O)c1ccc2c(/C(=N/c3ccc(N(CCNC)S(C)(=O)=O)cc3)c3ccccc3)c(O)[nH]c2c1.CCNC(=O)c1ccc2c(C(=O)c3ccccc3)c(O)[nH]c2c1.COC(=O)c1ccc2c(C(=O)c3ccccc3)c(O)n(C(C)=O)c2c1.COC(=O)c1ccc2c(c1)N(C(C)=O)C(=O)C2.COC(=O)c1ccc2c(c1)NC(=O)C2.O=C(O)c1ccc2c(C(=O)c3ccccc3)c(O)[nH]c2c1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H].[H][2H].[H][2H]
InChIInChI=1S/C29H33N5O4S.C28H31N5O4S.C19H15NO5.C18H16N2O3.C16H11NO4.C12H11NO4.C10H9NO3.9H2/c1-5-30-28(35)21-11-16-24-25(19-21)32-29(36)26(24)27(20-9-7-6-8-10-20)31-22-12-14-23(15-13-22)34(39(4,37)38)18-17-33(2)3;1-4-30-27(34)20-10-15-23-24(18-20)32-28(35)25(23)26(19-8-6-5-7-9-19)31-21-11-13-22(14-12-21)33(17-16-29-2)38(3,36)37;1-11(21)20-15-10-13(19(24)25-2)8-9-14(15)16(18(20)23)17(22)12-6-4-3-5-7-12;1-2-19-17(22)12-8-9-13-14(10-12)20-18(23)15(13)16(21)11-6-4-3-5-7-11;18-14(9-4-2-1-3-5-9)13-11-7-6-10(16(20)21)8-12(11)17-15(13)19;1-7(14)13-10-5-9(12(16)17-2)4-3-8(10)6-11(13)15;1-14-10(13)7-3-2-6-5-9(12)11-8(6)4-7;;;;;;;;;/h6-16,19,32,36H,5,17-18H2,1-4H3,(H,30,35);5-15,18,29,32,35H,4,16-17H2,1-3H3,(H,30,34);3-10,23H,1-2H3;3-10,20,23H,2H2,1H3,(H,19,22);1-8,17,19H,(H,20,21);3-5H,6H2,1-2H3;2-4H,5H2,1H3,(H,11,12);9*1H/b31-27+;31-26+;;;;;;;;;;;;;;/i;;;;;;;6*1+1D;3*1+1
InChIKeyKUPZGZHEPGIHMJ-UZHGGVOASA-N
XLogP20.67
TPSA622.25 Ų
H-Bond Donors15
H-Bond Acceptors31
Rotatable Bonds32
Heavy Atoms177
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002465.91
LogP ≤ 520.67
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158180767?
The IUPAC name of CID 158180767 (CID 158180767) is not available.
What is the SMILES notation for CID 158180767?
The canonical SMILES for CID 158180767 is CCNC(=O)c1ccc2c(/C(=N/c3ccc(N(CCN(C)C)S(C)(=O)=O)cc3)c3ccccc3)c(O)[nH]c2c1.CCNC(=O)c1ccc2c(/C(=N/c3ccc(N(CCNC)S(C)(=O)=O)cc3)c3ccccc3)c(O)[nH]c2c1.CCNC(=O)c1ccc2c(C(=O)c3ccccc3)c(O)[nH]c2c1.COC(=O)c1ccc2c(C(=O)c3ccccc3)c(O)n(C(C)=O)c2c1.COC(=O)c1ccc2c(c1)N(C(C)=O)C(=O)C2.COC(=O)c1ccc2c(c1)NC(=O)C2.O=C(O)c1ccc2c(C(=O)c3ccccc3)c(O)[nH]c2c1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H].[H][2H].[H][2H].
What is the InChIKey of CID 158180767?
The InChIKey is KUPZGZHEPGIHMJ-UZHGGVOASA-N. The full InChI is InChI=1S/C29H33N5O4S.C28H31N5O4S.C19H15NO5.C18H16N2O3.C16H11NO4.C12H11NO4.C10H9NO3.9H2/c1-5-30-28(35)21-11-16-24-25(19-21)32-29(36)26(24)27(20-9-7-6-8-10-20)31-22-12-14-23(15-13-22)34(39(4,37)38)18-17-33(2)3;1-4-30-27(34)20-10-15-23-24(18-20)32-28(35)25(23)26(19-8-6-5-7-9-19)31-21-11-13-22(14-12-21)33(17-16-29-2)38(3,36)37;1-11(21)20-15-10-13(19(24)25-2)8-9-14(15)16(18(20)23)17(22)12-6-4-3-5-7-12;1-2-19-17(22)12-8-9-13-14(10-12)20-18(23)15(13)16(21)11-6-4-3-5-7-11;18-14(9-4-2-1-3-5-9)13-11-7-6-10(16(20)21)8-12(11)17-15(13)19;1-7(14)13-10-5-9(12(16)17-2)4-3-8(10)6-11(13)15;1-14-10(13)7-3-2-6-5-9(12)11-8(6)4-7;;;;;;;;;/h6-16,19,32,36H,5,17-18H2,1-4H3,(H,30,35);5-15,18,29,32,35H,4,16-17H2,1-3H3,(H,30,34);3-10,23H,1-2H3;3-10,20,23H,2H2,1H3,(H,19,22);1-8,17,19H,(H,20,21);3-5H,6H2,1-2H3;2-4H,5H2,1H3,(H,11,12);9*1H/b31-27+;31-26+;;;;;;;;;;;;;;/i;;;;;;;6*1+1D;3*1+1.
What are the key properties of CID 158180767?
CID 158180767 has a molecular weight of 2465.91 g/mol, XLogP of 20.67, 32 rotatable bonds, 15 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158180767 is sourced from PubChem (CID 158180767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).