CID 157475580

C151H221BBrClN19Na2O29Zn — CID 157475580

IUPAC—
SMILESCC(=O)OOC(C)=O.C[C@H](N(Cc1ccc(NC2CC3(CCCN(C(=O)OC(C)(C)C)C3)C2)c(N)c1)C(=O)OCc1ccccc1)C(C)(C)C.C[C@H](N(Cc1ccc(NC2CC3(CCCN(C(=O)OC(C)(C)C)C3)C2)c([N+](=O)[O-])c1)C(=O)OCc1ccccc1)C(C)(C)C.C[C@H](N(Cc1ccc2c(c1)nc(N)n2C1CC2(CCCN(C(=O)OC(C)(C)C)C2)C1)C(=O)OCc1ccccc1)C(C)(C)C.C[C@H](N)C(C)(C)C.C[C@H](NCc1ccc(NC2CC3(CCCN(C(=O)OC(C)(C)C)C3)C2)c([N+](=O)[O-])c1)C(C)(C)C.N#CBr.O=C(Cl)OCc1ccccc1.O=CO[O-].[B-]OC(C)=O.[Na+].[Na+].[Zn]
InChIInChI=1S/C35H49N5O4.C34H48N4O6.C34H50N4O4.C26H42N4O4.C8H7ClO2.C6H15N.C4H6O4.C2H3BO2.CBrN.CH2O3.2Na.Zn/c1-24(33(2,3)4)39(32(42)43-22-25-12-9-8-10-13-25)21-26-14-15-29-28(18-26)37-30(36)40(29)27-19-35(20-27)16-11-17-38(23-35)31(41)44-34(5,6)7;1-24(32(2,3)4)37(31(40)43-22-25-12-9-8-10-13-25)21-26-14-15-28(29(18-26)38(41)42)35-27-19-34(20-27)16-11-17-36(23-34)30(39)44-33(5,6)7;1-24(32(2,3)4)38(31(40)41-22-25-12-9-8-10-13-25)21-26-14-15-29(28(35)18-26)36-27-19-34(20-27)16-11-17-37(23-34)30(39)42-33(5,6)7;1-18(24(2,3)4)27-16-19-9-10-21(22(13-19)30(32)33)28-20-14-26(15-20)11-8-12-29(17-26)23(31)34-25(5,6)7;9-8(10)11-6-7-4-2-1-3-5-7;1-5(7)6(2,3)4;1-3(5)7-8-4(2)6;1-2(4)5-3;2-1-3;2-1-4-3;;;/h8-10,12-15,18,24,27H,11,16-17,19-23H2,1-7H3,(H2,36,37);8-10,12-15,18,24,27,35H,11,16-17,19-23H2,1-7H3;8-10,12-15,18,24,27,36H,11,16-17,19-23,35H2,1-7H3;9-10,13,18,20,27-28H,8,11-12,14-17H2,1-7H3;1-5H,6H2;5H,7H2,1-4H3;1-2H3;1H3;;1,3H;;;/q;;;;;;;-1;;;2*+1;/p-1/t24-,27?,35?;2*24-,27?,34?;18-,20?,26?;;5-;;;;;;;/m0000.0......./s1
InChIKeyMKPFQAWBPAEBSP-ZQWZGANISA-M
MW3004.07 g/mol
LogP25.35
Rot. Bonds30

About CID 157475580

CID 157475580 (PubChem CID 157475580) has the molecular formula C151H221BBrClN19Na2O29Zn and a molecular weight of 3004.07 g/mol.

Molecular Properties

Compound NameCID 157475580
PubChem CID157475580
Molecular FormulaC151H221BBrClN19Na2O29Zn
Molecular Weight3004.07 g/mol
Exact Mass2999.45
IUPAC Name—
SMILESCC(=O)OOC(C)=O.C[C@H](N(Cc1ccc(NC2CC3(CCCN(C(=O)OC(C)(C)C)C3)C2)c(N)c1)C(=O)OCc1ccccc1)C(C)(C)C.C[C@H](N(Cc1ccc(NC2CC3(CCCN(C(=O)OC(C)(C)C)C3)C2)c([N+](=O)[O-])c1)C(=O)OCc1ccccc1)C(C)(C)C.C[C@H](N(Cc1ccc2c(c1)nc(N)n2C1CC2(CCCN(C(=O)OC(C)(C)C)C2)C1)C(=O)OCc1ccccc1)C(C)(C)C.C[C@H](N)C(C)(C)C.C[C@H](NCc1ccc(NC2CC3(CCCN(C(=O)OC(C)(C)C)C3)C2)c([N+](=O)[O-])c1)C(C)(C)C.N#CBr.O=C(Cl)OCc1ccccc1.O=CO[O-].[B-]OC(C)=O.[Na+].[Na+].[Zn]
InChIInChI=1S/C35H49N5O4.C34H48N4O6.C34H50N4O4.C26H42N4O4.C8H7ClO2.C6H15N.C4H6O4.C2H3BO2.CBrN.CH2O3.2Na.Zn/c1-24(33(2,3)4)39(32(42)43-22-25-12-9-8-10-13-25)21-26-14-15-29-28(18-26)37-30(36)40(29)27-19-35(20-27)16-11-17-38(23-35)31(41)44-34(5,6)7;1-24(32(2,3)4)37(31(40)43-22-25-12-9-8-10-13-25)21-26-14-15-28(29(18-26)38(41)42)35-27-19-34(20-27)16-11-17-36(23-34)30(39)44-33(5,6)7;1-24(32(2,3)4)38(31(40)41-22-25-12-9-8-10-13-25)21-26-14-15-29(28(35)18-26)36-27-19-34(20-27)16-11-17-37(23-34)30(39)42-33(5,6)7;1-18(24(2,3)4)27-16-19-9-10-21(22(13-19)30(32)33)28-20-14-26(15-20)11-8-12-29(17-26)23(31)34-25(5,6)7;9-8(10)11-6-7-4-2-1-3-5-7;1-5(7)6(2,3)4;1-3(5)7-8-4(2)6;1-2(4)5-3;2-1-3;2-1-4-3;;;/h8-10,12-15,18,24,27H,11,16-17,19-23H2,1-7H3,(H2,36,37);8-10,12-15,18,24,27,35H,11,16-17,19-23H2,1-7H3;8-10,12-15,18,24,27,36H,11,16-17,19-23,35H2,1-7H3;9-10,13,18,20,27-28H,8,11-12,14-17H2,1-7H3;1-5H,6H2;5H,7H2,1-4H3;1-2H3;1H3;;1,3H;;;/q;;;;;;;-1;;;2*+1;/p-1/t24-,27?,35?;2*24-,27?,34?;18-,20?,26?;;5-;;;;;;;/m0000.0......./s1
InChIKeyMKPFQAWBPAEBSP-ZQWZGANISA-M
XLogP25.35
TPSA615.41 Ų
H-Bond Donors7
H-Bond Acceptors39
Rotatable Bonds30
Heavy Atoms205
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003004.07
LogP ≤ 525.35
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157475580?
The IUPAC name of CID 157475580 (CID 157475580) is not available.
What is the SMILES notation for CID 157475580?
The canonical SMILES for CID 157475580 is CC(=O)OOC(C)=O.C[C@H](N(Cc1ccc(NC2CC3(CCCN(C(=O)OC(C)(C)C)C3)C2)c(N)c1)C(=O)OCc1ccccc1)C(C)(C)C.C[C@H](N(Cc1ccc(NC2CC3(CCCN(C(=O)OC(C)(C)C)C3)C2)c([N+](=O)[O-])c1)C(=O)OCc1ccccc1)C(C)(C)C.C[C@H](N(Cc1ccc2c(c1)nc(N)n2C1CC2(CCCN(C(=O)OC(C)(C)C)C2)C1)C(=O)OCc1ccccc1)C(C)(C)C.C[C@H](N)C(C)(C)C.C[C@H](NCc1ccc(NC2CC3(CCCN(C(=O)OC(C)(C)C)C3)C2)c([N+](=O)[O-])c1)C(C)(C)C.N#CBr.O=C(Cl)OCc1ccccc1.O=CO[O-].[B-]OC(C)=O.[Na+].[Na+].[Zn].
What is the InChIKey of CID 157475580?
The InChIKey is MKPFQAWBPAEBSP-ZQWZGANISA-M. The full InChI is InChI=1S/C35H49N5O4.C34H48N4O6.C34H50N4O4.C26H42N4O4.C8H7ClO2.C6H15N.C4H6O4.C2H3BO2.CBrN.CH2O3.2Na.Zn/c1-24(33(2,3)4)39(32(42)43-22-25-12-9-8-10-13-25)21-26-14-15-29-28(18-26)37-30(36)40(29)27-19-35(20-27)16-11-17-38(23-35)31(41)44-34(5,6)7;1-24(32(2,3)4)37(31(40)43-22-25-12-9-8-10-13-25)21-26-14-15-28(29(18-26)38(41)42)35-27-19-34(20-27)16-11-17-36(23-34)30(39)44-33(5,6)7;1-24(32(2,3)4)38(31(40)41-22-25-12-9-8-10-13-25)21-26-14-15-29(28(35)18-26)36-27-19-34(20-27)16-11-17-37(23-34)30(39)42-33(5,6)7;1-18(24(2,3)4)27-16-19-9-10-21(22(13-19)30(32)33)28-20-14-26(15-20)11-8-12-29(17-26)23(31)34-25(5,6)7;9-8(10)11-6-7-4-2-1-3-5-7;1-5(7)6(2,3)4;1-3(5)7-8-4(2)6;1-2(4)5-3;2-1-3;2-1-4-3;;;/h8-10,12-15,18,24,27H,11,16-17,19-23H2,1-7H3,(H2,36,37);8-10,12-15,18,24,27,35H,11,16-17,19-23H2,1-7H3;8-10,12-15,18,24,27,36H,11,16-17,19-23,35H2,1-7H3;9-10,13,18,20,27-28H,8,11-12,14-17H2,1-7H3;1-5H,6H2;5H,7H2,1-4H3;1-2H3;1H3;;1,3H;;;/q;;;;;;;-1;;;2*+1;/p-1/t24-,27?,35?;2*24-,27?,34?;18-,20?,26?;;5-;;;;;;;/m0000.0......./s1.
What are the key properties of CID 157475580?
CID 157475580 has a molecular weight of 3004.07 g/mol, XLogP of 25.35, 30 rotatable bonds, 7 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157475580 is sourced from PubChem (CID 157475580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).