CID 134289579

C33H40Cl2N4O3 — CID 134289579

IUPAC—
SMILESCC(=O)Nc1cc(Cl)cc([C@H]2[C@H](C(=O)NC3CCCCC3)NC3(CCC(C)(C)CC3)[C@@]23C(=O)Nc2cc(Cl)ccc23)c1
InChIInChI=1S/C33H40Cl2N4O3/c1-19(40)36-24-16-20(15-22(35)17-24)27-28(29(41)37-23-7-5-4-6-8-23)39-32(13-11-31(2,3)12-14-32)33(27)25-10-9-21(34)18-26(25)38-30(33)42/h9-10,15-18,23,27-28,39H,4-8,11-14H2,1-3H3,(H,36,40)(H,37,41)(H,38,42)/t27-,28+,33+/m0/s1
InChIKeyJOEDDNPJBQOFPM-QSOCVKKASA-N
MW611.61 g/mol
LogP6.69
Rot. Bonds4

About CID 134289579

CID 134289579 (PubChem CID 134289579) has the molecular formula C33H40Cl2N4O3 and a molecular weight of 611.61 g/mol.

Molecular Properties

Compound NameCID 134289579
PubChem CID134289579
Molecular FormulaC33H40Cl2N4O3
Molecular Weight611.61 g/mol
Exact Mass610.25
IUPAC Name—
SMILESCC(=O)Nc1cc(Cl)cc([C@H]2[C@H](C(=O)NC3CCCCC3)NC3(CCC(C)(C)CC3)[C@@]23C(=O)Nc2cc(Cl)ccc23)c1
InChIInChI=1S/C33H40Cl2N4O3/c1-19(40)36-24-16-20(15-22(35)17-24)27-28(29(41)37-23-7-5-4-6-8-23)39-32(13-11-31(2,3)12-14-32)33(27)25-10-9-21(34)18-26(25)38-30(33)42/h9-10,15-18,23,27-28,39H,4-8,11-14H2,1-3H3,(H,36,40)(H,37,41)(H,38,42)/t27-,28+,33+/m0/s1
InChIKeyJOEDDNPJBQOFPM-QSOCVKKASA-N
XLogP6.69
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.61
LogP ≤ 56.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 134289579?
The IUPAC name of CID 134289579 (CID 134289579) is not available.
What is the SMILES notation for CID 134289579?
The canonical SMILES for CID 134289579 is CC(=O)Nc1cc(Cl)cc([C@H]2[C@H](C(=O)NC3CCCCC3)NC3(CCC(C)(C)CC3)[C@@]23C(=O)Nc2cc(Cl)ccc23)c1.
What is the InChIKey of CID 134289579?
The InChIKey is JOEDDNPJBQOFPM-QSOCVKKASA-N. The full InChI is InChI=1S/C33H40Cl2N4O3/c1-19(40)36-24-16-20(15-22(35)17-24)27-28(29(41)37-23-7-5-4-6-8-23)39-32(13-11-31(2,3)12-14-32)33(27)25-10-9-21(34)18-26(25)38-30(33)42/h9-10,15-18,23,27-28,39H,4-8,11-14H2,1-3H3,(H,36,40)(H,37,41)(H,38,42)/t27-,28+,33+/m0/s1.
What are the key properties of CID 134289579?
CID 134289579 has a molecular weight of 611.61 g/mol, XLogP of 6.69, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134289579 is sourced from PubChem (CID 134289579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).