CID 178105134

C33H44N8O5 — CID 178105134

IUPAC—
SMILESC[C@@H]([C@@H]1CCCN1C)n1nc2c3c(nc(-c4noc5c4CCC[C@@]54CCCCC45OCCO5)nc31)N1C[C@](C)(O)CC[C@@H]1C(=O)N2
InChIInChI=1S/C33H44N8O5/c1-19(21-9-7-15-39(21)3)41-29-23-26(37-41)36-30(42)22-10-14-31(2,43)18-40(22)28(23)34-27(35-29)24-20-8-6-12-32(25(20)46-38-24)11-4-5-13-33(32)44-16-17-45-33/h19,21-22,43H,4-18H2,1-3H3,(H,36,37,42)/t19-,21-,22+,31+,32-/m0/s1
InChIKeyDWOHNQNGSPNQDN-KEWWKIHNSA-N
MW632.77 g/mol
LogP3.70
Rot. Bonds3

About CID 178105134

CID 178105134 (PubChem CID 178105134) has the molecular formula C33H44N8O5 and a molecular weight of 632.77 g/mol.

Molecular Properties

Compound NameCID 178105134
PubChem CID178105134
Molecular FormulaC33H44N8O5
Molecular Weight632.77 g/mol
Exact Mass632.34
IUPAC Name—
SMILESC[C@@H]([C@@H]1CCCN1C)n1nc2c3c(nc(-c4noc5c4CCC[C@@]54CCCCC45OCCO5)nc31)N1C[C@](C)(O)CC[C@@H]1C(=O)N2
InChIInChI=1S/C33H44N8O5/c1-19(21-9-7-15-39(21)3)41-29-23-26(37-41)36-30(42)22-10-14-31(2,43)18-40(22)28(23)34-27(35-29)24-20-8-6-12-32(25(20)46-38-24)11-4-5-13-33(32)44-16-17-45-33/h19,21-22,43H,4-18H2,1-3H3,(H,36,37,42)/t19-,21-,22+,31+,32-/m0/s1
InChIKeyDWOHNQNGSPNQDN-KEWWKIHNSA-N
XLogP3.70
TPSA143.90 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.77
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of CID 178105134?
The IUPAC name of CID 178105134 (CID 178105134) is not available.
What is the SMILES notation for CID 178105134?
The canonical SMILES for CID 178105134 is C[C@@H]([C@@H]1CCCN1C)n1nc2c3c(nc(-c4noc5c4CCC[C@@]54CCCCC45OCCO5)nc31)N1C[C@](C)(O)CC[C@@H]1C(=O)N2.
What is the InChIKey of CID 178105134?
The InChIKey is DWOHNQNGSPNQDN-KEWWKIHNSA-N. The full InChI is InChI=1S/C33H44N8O5/c1-19(21-9-7-15-39(21)3)41-29-23-26(37-41)36-30(42)22-10-14-31(2,43)18-40(22)28(23)34-27(35-29)24-20-8-6-12-32(25(20)46-38-24)11-4-5-13-33(32)44-16-17-45-33/h19,21-22,43H,4-18H2,1-3H3,(H,36,37,42)/t19-,21-,22+,31+,32-/m0/s1.
What are the key properties of CID 178105134?
CID 178105134 has a molecular weight of 632.77 g/mol, XLogP of 3.70, 3 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178105134 is sourced from PubChem (CID 178105134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).