CID 163511730

C53H73AlF2IN9O13- — CID 163511730

IUPAC—

SMILESCCC(CC)(CC(CC(=O)O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)NCCC(=O)N[C@H](CCC(N)=O)C(=O)O)[Al]C[IH-]

InChIInChI=1S/C52H70F2N9O13.CH2I.Al/c1-6-30(7-2)21-32(23-46(70)71)48(72)58-26-44(68)60-39(25-42(56)66)50(74)61-37(49(73)57-19-17-43(67)59-38(51(75)76)15-16-41(55)65)18-20-63(45(69)29-64)47(52(3,4)5)40-22-33(35-24-34(53)13-14-36(35)54)28-62(40)27-31-11-9-8-10-12-31;1-2;/h8-14,22,24,28,32,37-39,47,64H,6-7,15-21,23,25-27,29H2,1-5H3,(H2,55,65)(H2,56,66)(H,57,73)(H,58,72)(H,59,67)(H,60,68)(H,61,74)(H,70,71)(H,75,76);1H2;/q;-1;/t32?,37-,38+,39-,47-;;/m0../s1

InChIKeyVWZYIHMFYYNGAC-HGZBMKBHSA-N

MW1236.10 g/mol

LogP-1.51

Rot. Bonds34

About CID 163511730

CID 163511730 (PubChem CID 163511730) has the molecular formula C53H73AlF2IN9O13- and a molecular weight of 1236.10 g/mol.

Molecular Properties

Compound Name	CID 163511730
PubChem CID	163511730
Molecular Formula	C53H73AlF2IN9O13-
Molecular Weight	1236.10 g/mol
Exact Mass	1235.42
IUPAC Name	—
SMILES	CCC(CC)(CC(CC(=O)O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)NCCC(=O)N[C@H](CCC(N)=O)C(=O)O)[Al]C[IH-]
InChI	InChI=1S/C52H70F2N9O13.CH2I.Al/c1-6-30(7-2)21-32(23-46(70)71)48(72)58-26-44(68)60-39(25-42(56)66)50(74)61-37(49(73)57-19-17-43(67)59-38(51(75)76)15-16-41(55)65)18-20-63(45(69)29-64)47(52(3,4)5)40-22-33(35-24-34(53)13-14-36(35)54)28-62(40)27-31-11-9-8-10-12-31;1-2;/h8-14,22,24,28,32,37-39,47,64H,6-7,15-21,23,25-27,29H2,1-5H3,(H2,55,65)(H2,56,66)(H,57,73)(H,58,72)(H,59,67)(H,60,68)(H,61,74)(H,70,71)(H,75,76);1H2;/q;-1;/t32?,37-,38+,39-,47-;;/m0../s1
InChIKey	VWZYIHMFYYNGAC-HGZBMKBHSA-N
XLogP	-1.51
TPSA	351.75 Å²
H-Bond Donors	10
H-Bond Acceptors	12
Rotatable Bonds	34
Heavy Atoms	79
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1236.10
LogP ≤ 5	-1.51
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 163511730?

The IUPAC name of CID 163511730 (CID 163511730) is not available.

What is the SMILES notation for CID 163511730?

The canonical SMILES for CID 163511730 is CCC(CC)(CC(CC(=O)O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCN(C(=O)CO)[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C)C(=O)NCCC(=O)N[C@H](CCC(N)=O)C(=O)O)[Al]C[IH-].

What is the InChIKey of CID 163511730?

The InChIKey is VWZYIHMFYYNGAC-HGZBMKBHSA-N. The full InChI is InChI=1S/C52H70F2N9O13.CH2I.Al/c1-6-30(7-2)21-32(23-46(70)71)48(72)58-26-44(68)60-39(25-42(56)66)50(74)61-37(49(73)57-19-17-43(67)59-38(51(75)76)15-16-41(55)65)18-20-63(45(69)29-64)47(52(3,4)5)40-22-33(35-24-34(53)13-14-36(35)54)28-62(40)27-31-11-9-8-10-12-31;1-2;/h8-14,22,24,28,32,37-39,47,64H,6-7,15-21,23,25-27,29H2,1-5H3,(H2,55,65)(H2,56,66)(H,57,73)(H,58,72)(H,59,67)(H,60,68)(H,61,74)(H,70,71)(H,75,76);1H2;/q;-1;/t32?,37-,38+,39-,47-;;/m0../s1.

What are the key properties of CID 163511730?

CID 163511730 has a molecular weight of 1236.10 g/mol, XLogP of -1.51, 34 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for CID 163511730 is sourced from PubChem (CID 163511730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).