CID 178105102

C35H49N7O4S — CID 178105102

IUPAC—
SMILES[2H]/C(=C(\[2H])[C@H]1CC[C@@](C)(O)CN1)c1nn([C@@H](C)[C@@H]2CCCN2C)c2nc(-c3noc4c3CCC[C@@]43CCCCC34OCCO4)nc(SC)c12
InChIInChI=1S/C35H49N7O4S/c1-22(26-10-8-18-41(26)3)42-31-27(25(39-42)12-11-23-13-17-33(2,43)21-36-23)32(47-4)38-30(37-31)28-24-9-7-15-34(29(24)46-40-28)14-5-6-16-35(34)44-19-20-45-35/h11-12,22-23,26,36,43H,5-10,13-21H2,1-4H3/b12-11-/t22-,23-,26-,33+,34-/m0/s1/i11D,12D
InChIKeyOOHQRUHKKQRYNI-OGRHRRIXSA-N
MW665.90 g/mol
LogP5.27
Rot. Bonds6

About CID 178105102

CID 178105102 (PubChem CID 178105102) has the molecular formula C35H49N7O4S and a molecular weight of 665.90 g/mol.

Molecular Properties

Compound NameCID 178105102
PubChem CID178105102
Molecular FormulaC35H49N7O4S
Molecular Weight665.90 g/mol
Exact Mass665.37
IUPAC Name—
SMILES[2H]/C(=C(\[2H])[C@H]1CC[C@@](C)(O)CN1)c1nn([C@@H](C)[C@@H]2CCCN2C)c2nc(-c3noc4c3CCC[C@@]43CCCCC34OCCO4)nc(SC)c12
InChIInChI=1S/C35H49N7O4S/c1-22(26-10-8-18-41(26)3)42-31-27(25(39-42)12-11-23-13-17-33(2,43)21-36-23)32(47-4)38-30(37-31)28-24-9-7-15-34(29(24)46-40-28)14-5-6-16-35(34)44-19-20-45-35/h11-12,22-23,26,36,43H,5-10,13-21H2,1-4H3/b12-11-/t22-,23-,26-,33+,34-/m0/s1/i11D,12D
InChIKeyOOHQRUHKKQRYNI-OGRHRRIXSA-N
XLogP5.27
TPSA123.59 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500665.90
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of CID 178105102?
The IUPAC name of CID 178105102 (CID 178105102) is not available.
What is the SMILES notation for CID 178105102?
The canonical SMILES for CID 178105102 is [2H]/C(=C(\[2H])[C@H]1CC[C@@](C)(O)CN1)c1nn([C@@H](C)[C@@H]2CCCN2C)c2nc(-c3noc4c3CCC[C@@]43CCCCC34OCCO4)nc(SC)c12.
What is the InChIKey of CID 178105102?
The InChIKey is OOHQRUHKKQRYNI-OGRHRRIXSA-N. The full InChI is InChI=1S/C35H49N7O4S/c1-22(26-10-8-18-41(26)3)42-31-27(25(39-42)12-11-23-13-17-33(2,43)21-36-23)32(47-4)38-30(37-31)28-24-9-7-15-34(29(24)46-40-28)14-5-6-16-35(34)44-19-20-45-35/h11-12,22-23,26,36,43H,5-10,13-21H2,1-4H3/b12-11-/t22-,23-,26-,33+,34-/m0/s1/i11D,12D.
What are the key properties of CID 178105102?
CID 178105102 has a molecular weight of 665.90 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178105102 is sourced from PubChem (CID 178105102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).