CID 89349043

C43H45BF4N8O14S — CID 89349043

IUPAC—

SMILES[B]c1ccc(S(=O)(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](Cc2cccc(F)c2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(=O)O)C(N)=O)cc1C(F)(F)F

InChIInChI=1S/C43H45BF4N8O14S/c44-27-9-8-24(17-26(27)43(46,47)48)71(69,70)56-33(18-37(62)63)42(68)54-30(11-13-36(60)61)39(65)51-20-34(57)52-31(15-21-4-3-5-23(45)14-21)40(66)55-32(16-22-19-50-28-7-2-1-6-25(22)28)41(67)53-29(38(49)64)10-12-35(58)59/h1-9,14,17,19,29-33,50,56H,10-13,15-16,18,20H2,(H2,49,64)(H,51,65)(H,52,57)(H,53,67)(H,54,68)(H,55,66)(H,58,59)(H,60,61)(H,62,63)/t29-,30-,31-,32-,33+/m0/s1

InChIKeyIIFPLIYHBVCKHS-PMUGGPHNSA-N

MW1016.75 g/mol

LogP-1.00

Rot. Bonds26

About CID 89349043

CID 89349043 (PubChem CID 89349043) has the molecular formula C43H45BF4N8O14S and a molecular weight of 1016.75 g/mol.

Molecular Properties

Compound Name	CID 89349043
PubChem CID	89349043
Molecular Formula	C43H45BF4N8O14S
Molecular Weight	1016.75 g/mol
Exact Mass	1016.28
IUPAC Name	—
SMILES	[B]c1ccc(S(=O)(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](Cc2cccc(F)c2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(=O)O)C(N)=O)cc1C(F)(F)F
InChI	InChI=1S/C43H45BF4N8O14S/c44-27-9-8-24(17-26(27)43(46,47)48)71(69,70)56-33(18-37(62)63)42(68)54-30(11-13-36(60)61)39(65)51-20-34(57)52-31(15-21-4-3-5-23(45)14-21)40(66)55-32(16-22-19-50-28-7-2-1-6-25(22)28)41(67)53-29(38(49)64)10-12-35(58)59/h1-9,14,17,19,29-33,50,56H,10-13,15-16,18,20H2,(H2,49,64)(H,51,65)(H,52,57)(H,53,67)(H,54,68)(H,55,66)(H,58,59)(H,60,61)(H,62,63)/t29-,30-,31-,32-,33+/m0/s1
InChIKey	IIFPLIYHBVCKHS-PMUGGPHNSA-N
XLogP	-1.00
TPSA	362.45 Å²
H-Bond Donors	11
H-Bond Acceptors	11
Rotatable Bonds	26
Heavy Atoms	71
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1016.75
LogP ≤ 5	-1.00
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 89349043?

The IUPAC name of CID 89349043 (CID 89349043) is not available.

What is the SMILES notation for CID 89349043?

The canonical SMILES for CID 89349043 is [B]c1ccc(S(=O)(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](Cc2cccc(F)c2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(=O)O)C(N)=O)cc1C(F)(F)F.

What is the InChIKey of CID 89349043?

The InChIKey is IIFPLIYHBVCKHS-PMUGGPHNSA-N. The full InChI is InChI=1S/C43H45BF4N8O14S/c44-27-9-8-24(17-26(27)43(46,47)48)71(69,70)56-33(18-37(62)63)42(68)54-30(11-13-36(60)61)39(65)51-20-34(57)52-31(15-21-4-3-5-23(45)14-21)40(66)55-32(16-22-19-50-28-7-2-1-6-25(22)28)41(67)53-29(38(49)64)10-12-35(58)59/h1-9,14,17,19,29-33,50,56H,10-13,15-16,18,20H2,(H2,49,64)(H,51,65)(H,52,57)(H,53,67)(H,54,68)(H,55,66)(H,58,59)(H,60,61)(H,62,63)/t29-,30-,31-,32-,33+/m0/s1.

What are the key properties of CID 89349043?

CID 89349043 has a molecular weight of 1016.75 g/mol, XLogP of -1.00, 26 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for CID 89349043 is sourced from PubChem (CID 89349043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).