CID 157074175

C133H182B2ClF5N20O21P4SU — CID 157074175

IUPAC—
SMILESCCC(CO)CCCCN.CCC(CO)CCCCNC(=O)c1cc2c3c(ccc2[nH]1)N(C(=O)CCCOC(=O)CCC(=O)NS)CC3.CCC(CO)CCCCNC(=O)c1cc2c3c(ccc2[nH]1)N(C)CC3.CCC(CO)CCCCNC(=O)c1cc2c3c(ccc2[nH]1)N(C)CC3.CCC(CO)CCCCNC(=O)c1cc2c3c(ccc2[nH]1)NCC3.CCl.CN1CCc2c1ccc1[nH]c(C(=O)O)cc21.CN1CCc2c1ccc1[nH]c(C(=O)OP(F)P)cc21.O=C(P(F)P)C(F)(F)F.[2H][B].[B]C(=O)N1CCc2c1ccc1[nH]c(C(=O)O)cc21.[U]
InChIInChI=1S/C27H38N4O6S.2C20H29N3O2.C19H27N3O2.C12H9BN2O3.C12H13FN2O2P2.C12H12N2O2.C8H19NO.C2H2F4OP2.CH3Cl.BH.U/c1-2-18(17-32)6-3-4-13-28-27(36)22-16-20-19-12-14-31(23(19)9-8-21(20)29-22)25(34)7-5-15-37-26(35)11-10-24(33)30-38;2*1-3-14(13-24)6-4-5-10-21-20(25)18-12-16-15-9-11-23(2)19(15)8-7-17(16)22-18;1-2-13(12-23)5-3-4-9-21-19(24)18-11-15-14-8-10-20-16(14)6-7-17(15)22-18;13-12(18)15-4-3-6-7-5-9(11(16)17)14-8(7)1-2-10(6)15;1-15-5-4-7-8-6-10(12(16)17-19(13)18)14-9(8)2-3-11(7)15;1-14-5-4-7-8-6-10(12(15)16)13-9(8)2-3-11(7)14;1-2-8(7-10)5-3-4-6-9;3-2(4,5)1(7)9(6)8;1-2;;/h8-9,16,18,29,32,38H,2-7,10-15,17H2,1H3,(H,28,36)(H,30,33);2*7-8,12,14,22,24H,3-6,9-11,13H2,1-2H3,(H,21,25);6-7,11,13,20,22-23H,2-5,8-10,12H2,1H3,(H,21,24);1-2,5,14H,3-4H2,(H,16,17);2-3,6,14H,4-5,18H2,1H3;2-3,6,13H,4-5H2,1H3,(H,15,16);8,10H,2-7,9H2,1H3;8H2;1H3;1H;/i;;;;;;;;;;1D;
InChIKeyBVKPOBGECWLKRR-FCNCMWQDSA-N
MW2944.10 g/mol
LogP22.59
Rot. Bonds50

About CID 157074175

CID 157074175 (PubChem CID 157074175) has the molecular formula C133H182B2ClF5N20O21P4SU and a molecular weight of 2944.10 g/mol.

Molecular Properties

Compound NameCID 157074175
PubChem CID157074175
Molecular FormulaC133H182B2ClF5N20O21P4SU
Molecular Weight2944.10 g/mol
Exact Mass2942.28
IUPAC Name—
SMILESCCC(CO)CCCCN.CCC(CO)CCCCNC(=O)c1cc2c3c(ccc2[nH]1)N(C(=O)CCCOC(=O)CCC(=O)NS)CC3.CCC(CO)CCCCNC(=O)c1cc2c3c(ccc2[nH]1)N(C)CC3.CCC(CO)CCCCNC(=O)c1cc2c3c(ccc2[nH]1)N(C)CC3.CCC(CO)CCCCNC(=O)c1cc2c3c(ccc2[nH]1)NCC3.CCl.CN1CCc2c1ccc1[nH]c(C(=O)O)cc21.CN1CCc2c1ccc1[nH]c(C(=O)OP(F)P)cc21.O=C(P(F)P)C(F)(F)F.[2H][B].[B]C(=O)N1CCc2c1ccc1[nH]c(C(=O)O)cc21.[U]
InChIInChI=1S/C27H38N4O6S.2C20H29N3O2.C19H27N3O2.C12H9BN2O3.C12H13FN2O2P2.C12H12N2O2.C8H19NO.C2H2F4OP2.CH3Cl.BH.U/c1-2-18(17-32)6-3-4-13-28-27(36)22-16-20-19-12-14-31(23(19)9-8-21(20)29-22)25(34)7-5-15-37-26(35)11-10-24(33)30-38;2*1-3-14(13-24)6-4-5-10-21-20(25)18-12-16-15-9-11-23(2)19(15)8-7-17(16)22-18;1-2-13(12-23)5-3-4-9-21-19(24)18-11-15-14-8-10-20-16(14)6-7-17(15)22-18;13-12(18)15-4-3-6-7-5-9(11(16)17)14-8(7)1-2-10(6)15;1-15-5-4-7-8-6-10(12(16)17-19(13)18)14-9(8)2-3-11(7)15;1-14-5-4-7-8-6-10(12(15)16)13-9(8)2-3-11(7)14;1-2-8(7-10)5-3-4-6-9;3-2(4,5)1(7)9(6)8;1-2;;/h8-9,16,18,29,32,38H,2-7,10-15,17H2,1H3,(H,28,36)(H,30,33);2*7-8,12,14,22,24H,3-6,9-11,13H2,1-2H3,(H,21,25);6-7,11,13,20,22-23H,2-5,8-10,12H2,1H3,(H,21,24);1-2,5,14H,3-4H2,(H,16,17);2-3,6,14H,4-5,18H2,1H3;2-3,6,13H,4-5H2,1H3,(H,15,16);8,10H,2-7,9H2,1H3;8H2;1H3;1H;/i;;;;;;;;;;1D;
InChIKeyBVKPOBGECWLKRR-FCNCMWQDSA-N
XLogP22.59
TPSA593.08 Ų
H-Bond Donors22
H-Bond Acceptors26
Rotatable Bonds50
Heavy Atoms188
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002944.10
LogP ≤ 522.59
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157074175?
The IUPAC name of CID 157074175 (CID 157074175) is not available.
What is the SMILES notation for CID 157074175?
The canonical SMILES for CID 157074175 is CCC(CO)CCCCN.CCC(CO)CCCCNC(=O)c1cc2c3c(ccc2[nH]1)N(C(=O)CCCOC(=O)CCC(=O)NS)CC3.CCC(CO)CCCCNC(=O)c1cc2c3c(ccc2[nH]1)N(C)CC3.CCC(CO)CCCCNC(=O)c1cc2c3c(ccc2[nH]1)N(C)CC3.CCC(CO)CCCCNC(=O)c1cc2c3c(ccc2[nH]1)NCC3.CCl.CN1CCc2c1ccc1[nH]c(C(=O)O)cc21.CN1CCc2c1ccc1[nH]c(C(=O)OP(F)P)cc21.O=C(P(F)P)C(F)(F)F.[2H][B].[B]C(=O)N1CCc2c1ccc1[nH]c(C(=O)O)cc21.[U].
What is the InChIKey of CID 157074175?
The InChIKey is BVKPOBGECWLKRR-FCNCMWQDSA-N. The full InChI is InChI=1S/C27H38N4O6S.2C20H29N3O2.C19H27N3O2.C12H9BN2O3.C12H13FN2O2P2.C12H12N2O2.C8H19NO.C2H2F4OP2.CH3Cl.BH.U/c1-2-18(17-32)6-3-4-13-28-27(36)22-16-20-19-12-14-31(23(19)9-8-21(20)29-22)25(34)7-5-15-37-26(35)11-10-24(33)30-38;2*1-3-14(13-24)6-4-5-10-21-20(25)18-12-16-15-9-11-23(2)19(15)8-7-17(16)22-18;1-2-13(12-23)5-3-4-9-21-19(24)18-11-15-14-8-10-20-16(14)6-7-17(15)22-18;13-12(18)15-4-3-6-7-5-9(11(16)17)14-8(7)1-2-10(6)15;1-15-5-4-7-8-6-10(12(16)17-19(13)18)14-9(8)2-3-11(7)15;1-14-5-4-7-8-6-10(12(15)16)13-9(8)2-3-11(7)14;1-2-8(7-10)5-3-4-6-9;3-2(4,5)1(7)9(6)8;1-2;;/h8-9,16,18,29,32,38H,2-7,10-15,17H2,1H3,(H,28,36)(H,30,33);2*7-8,12,14,22,24H,3-6,9-11,13H2,1-2H3,(H,21,25);6-7,11,13,20,22-23H,2-5,8-10,12H2,1H3,(H,21,24);1-2,5,14H,3-4H2,(H,16,17);2-3,6,14H,4-5,18H2,1H3;2-3,6,13H,4-5H2,1H3,(H,15,16);8,10H,2-7,9H2,1H3;8H2;1H3;1H;/i;;;;;;;;;;1D;.
What are the key properties of CID 157074175?
CID 157074175 has a molecular weight of 2944.10 g/mol, XLogP of 22.59, 50 rotatable bonds, 22 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157074175 is sourced from PubChem (CID 157074175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).