CID 59482428

C45H73N9O5 — CID 59482428

IUPAC—
SMILESCC1(C)CC(N(c2nc(Oc3ccccc3)nc(N(C3CC(C)(C)N([O])C(C)(C)C3)C3CC(C)(C)N([O])C(C)(C)C3)n2)C2CC(C)(C)N([O])C(C)(C)C2)CC(C)(C)N1[O]
InChIInChI=1S/C45H73N9O5/c1-38(2)22-30(23-39(3,4)51(38)55)49(31-24-40(5,6)52(56)41(7,8)25-31)35-46-36(48-37(47-35)59-34-20-18-17-19-21-34)50(32-26-42(9,10)53(57)43(11,12)27-32)33-28-44(13,14)54(58)45(15,16)29-33/h17-21,30-33H,22-29H2,1-16H3
InChIKeyIZUAEXPZAXPWRU-UHFFFAOYSA-N
MW820.14 g/mol
LogP8.75
Rot. Bonds8

About CID 59482428

CID 59482428 (PubChem CID 59482428) has the molecular formula C45H73N9O5 and a molecular weight of 820.14 g/mol.

Molecular Properties

Compound NameCID 59482428
PubChem CID59482428
Molecular FormulaC45H73N9O5
Molecular Weight820.14 g/mol
Exact Mass819.57
IUPAC Name—
SMILESCC1(C)CC(N(c2nc(Oc3ccccc3)nc(N(C3CC(C)(C)N([O])C(C)(C)C3)C3CC(C)(C)N([O])C(C)(C)C3)n2)C2CC(C)(C)N([O])C(C)(C)C2)CC(C)(C)N1[O]
InChIInChI=1S/C45H73N9O5/c1-38(2)22-30(23-39(3,4)51(38)55)49(31-24-40(5,6)52(56)41(7,8)25-31)35-46-36(48-37(47-35)59-34-20-18-17-19-21-34)50(32-26-42(9,10)53(57)43(11,12)27-32)33-28-44(13,14)54(58)45(15,16)29-33/h17-21,30-33H,22-29H2,1-16H3
InChIKeyIZUAEXPZAXPWRU-UHFFFAOYSA-N
XLogP8.75
TPSA146.94 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.14
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of CID 59482428?
The IUPAC name of CID 59482428 (CID 59482428) is not available.
What is the SMILES notation for CID 59482428?
The canonical SMILES for CID 59482428 is CC1(C)CC(N(c2nc(Oc3ccccc3)nc(N(C3CC(C)(C)N([O])C(C)(C)C3)C3CC(C)(C)N([O])C(C)(C)C3)n2)C2CC(C)(C)N([O])C(C)(C)C2)CC(C)(C)N1[O].
What is the InChIKey of CID 59482428?
The InChIKey is IZUAEXPZAXPWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H73N9O5/c1-38(2)22-30(23-39(3,4)51(38)55)49(31-24-40(5,6)52(56)41(7,8)25-31)35-46-36(48-37(47-35)59-34-20-18-17-19-21-34)50(32-26-42(9,10)53(57)43(11,12)27-32)33-28-44(13,14)54(58)45(15,16)29-33/h17-21,30-33H,22-29H2,1-16H3.
What are the key properties of CID 59482428?
CID 59482428 has a molecular weight of 820.14 g/mol, XLogP of 8.75, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59482428 is sourced from PubChem (CID 59482428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).