CID 163669110

C61H82AlF2N11O16 — CID 163669110

IUPAC—

SMILESC[C@H](NC(=O)CNC(=O)CCCCCN1C(=O)CC(C(C)(C)[Al])C1=O)C(=O)N[C@@H](C)C(=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(=O)O)C(=O)O

InChIInChI=1S/C61H82F2N11O16.Al/c1-34(2)40-28-51(80)74(59(40)88)24-13-9-12-16-48(77)66-30-50(79)67-35(3)55(84)68-36(4)56(85)71-45(29-47(64)76)58(87)70-43(57(86)65-23-21-49(78)69-44(60(89)90)19-20-53(82)83)22-25-73(52(81)33-75)54(61(5,6)7)46-26-38(41-27-39(62)17-18-42(41)63)32-72(46)31-37-14-10-8-11-15-37;/h8,10-11,14-15,17-18,26-27,32,35-36,40,43-45,54,75H,9,12-13,16,19-25,28-31,33H2,1-7H3,(H2,64,76)(H,65,86)(H,66,77)(H,67,79)(H,68,84)(H,69,78)(H,70,87)(H,71,85)(H,82,83)(H,89,90);/t35-,36-,40?,43-,44-,45-,54-;/m0./s1

InChIKeyXHGCAIIUQNYEQN-NIRXSKTOSA-N

MW1290.37 g/mol

LogP0.99

Rot. Bonds36

About CID 163669110

CID 163669110 (PubChem CID 163669110) has the molecular formula C61H82AlF2N11O16 and a molecular weight of 1290.37 g/mol.

Molecular Properties

Compound Name	CID 163669110
PubChem CID	163669110
Molecular Formula	C61H82AlF2N11O16
Molecular Weight	1290.37 g/mol
Exact Mass	1289.57
IUPAC Name	—
SMILES	C[C@H](NC(=O)CNC(=O)CCCCCN1C(=O)CC(C(C)(C)[Al])C1=O)C(=O)N[C@@H](C)C(=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(=O)O)C(=O)O
InChI	InChI=1S/C61H82F2N11O16.Al/c1-34(2)40-28-51(80)74(59(40)88)24-13-9-12-16-48(77)66-30-50(79)67-35(3)55(84)68-36(4)56(85)71-45(29-47(64)76)58(87)70-43(57(86)65-23-21-49(78)69-44(60(89)90)19-20-53(82)83)22-25-73(52(81)33-75)54(61(5,6)7)46-26-38(41-27-39(62)17-18-42(41)63)32-72(46)31-37-14-10-8-11-15-37;/h8,10-11,14-15,17-18,26-27,32,35-36,40,43-45,54,75H,9,12-13,16,19-25,28-31,33H2,1-7H3,(H2,64,76)(H,65,86)(H,66,77)(H,67,79)(H,68,84)(H,69,78)(H,70,87)(H,71,85)(H,82,83)(H,89,90);/t35-,36-,40?,43-,44-,45-,54-;/m0./s1
InChIKey	XHGCAIIUQNYEQN-NIRXSKTOSA-N
XLogP	0.99
TPSA	404.24 Å²
H-Bond Donors	11
H-Bond Acceptors	15
Rotatable Bonds	36
Heavy Atoms	91
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1290.37
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 163669110?

The IUPAC name of CID 163669110 (CID 163669110) is not available.

What is the SMILES notation for CID 163669110?

The canonical SMILES for CID 163669110 is C[C@H](NC(=O)CNC(=O)CCCCCN1C(=O)CC(C(C)(C)[Al])C1=O)C(=O)N[C@@H](C)C(=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(=O)O)C(=O)O.

What is the InChIKey of CID 163669110?

The InChIKey is XHGCAIIUQNYEQN-NIRXSKTOSA-N. The full InChI is InChI=1S/C61H82F2N11O16.Al/c1-34(2)40-28-51(80)74(59(40)88)24-13-9-12-16-48(77)66-30-50(79)67-35(3)55(84)68-36(4)56(85)71-45(29-47(64)76)58(87)70-43(57(86)65-23-21-49(78)69-44(60(89)90)19-20-53(82)83)22-25-73(52(81)33-75)54(61(5,6)7)46-26-38(41-27-39(62)17-18-42(41)63)32-72(46)31-37-14-10-8-11-15-37;/h8,10-11,14-15,17-18,26-27,32,35-36,40,43-45,54,75H,9,12-13,16,19-25,28-31,33H2,1-7H3,(H2,64,76)(H,65,86)(H,66,77)(H,67,79)(H,68,84)(H,69,78)(H,70,87)(H,71,85)(H,82,83)(H,89,90);/t35-,36-,40?,43-,44-,45-,54-;/m0./s1.

What are the key properties of CID 163669110?

CID 163669110 has a molecular weight of 1290.37 g/mol, XLogP of 0.99, 36 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for CID 163669110 is sourced from PubChem (CID 163669110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).