CID 178104668

C34H46N8O5 — CID 178104668

IUPAC—
SMILESC[C@@H]([C@@H]1CCCN1C)n1nc2c3c(nc(-c4noc5c4CCC[C@@]54CCCCC45OCCO5)nc31)N1C[C@](C)(O)CC[C@@H]1C(=O)N2C
InChIInChI=1S/C34H46N8O5/c1-20(22-10-8-16-39(22)3)42-29-24-28(41-19-32(2,44)15-11-23(41)31(43)40(4)30(24)37-42)35-27(36-29)25-21-9-7-13-33(26(21)47-38-25)12-5-6-14-34(33)45-17-18-46-34/h20,22-23,44H,5-19H2,1-4H3/t20-,22-,23+,32+,33-/m0/s1
InChIKeyGTSTXUZADKWJEG-LQEONRPOSA-N
MW646.79 g/mol
LogP3.72
Rot. Bonds3

About CID 178104668

CID 178104668 (PubChem CID 178104668) has the molecular formula C34H46N8O5 and a molecular weight of 646.79 g/mol.

Molecular Properties

Compound NameCID 178104668
PubChem CID178104668
Molecular FormulaC34H46N8O5
Molecular Weight646.79 g/mol
Exact Mass646.36
IUPAC Name—
SMILESC[C@@H]([C@@H]1CCCN1C)n1nc2c3c(nc(-c4noc5c4CCC[C@@]54CCCCC45OCCO5)nc31)N1C[C@](C)(O)CC[C@@H]1C(=O)N2C
InChIInChI=1S/C34H46N8O5/c1-20(22-10-8-16-39(22)3)42-29-24-28(41-19-32(2,44)15-11-23(41)31(43)40(4)30(24)37-42)35-27(36-29)25-21-9-7-13-33(26(21)47-38-25)12-5-6-14-34(33)45-17-18-46-34/h20,22-23,44H,5-19H2,1-4H3/t20-,22-,23+,32+,33-/m0/s1
InChIKeyGTSTXUZADKWJEG-LQEONRPOSA-N
XLogP3.72
TPSA135.11 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.79
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of CID 178104668?
The IUPAC name of CID 178104668 (CID 178104668) is not available.
What is the SMILES notation for CID 178104668?
The canonical SMILES for CID 178104668 is C[C@@H]([C@@H]1CCCN1C)n1nc2c3c(nc(-c4noc5c4CCC[C@@]54CCCCC45OCCO5)nc31)N1C[C@](C)(O)CC[C@@H]1C(=O)N2C.
What is the InChIKey of CID 178104668?
The InChIKey is GTSTXUZADKWJEG-LQEONRPOSA-N. The full InChI is InChI=1S/C34H46N8O5/c1-20(22-10-8-16-39(22)3)42-29-24-28(41-19-32(2,44)15-11-23(41)31(43)40(4)30(24)37-42)35-27(36-29)25-21-9-7-13-33(26(21)47-38-25)12-5-6-14-34(33)45-17-18-46-34/h20,22-23,44H,5-19H2,1-4H3/t20-,22-,23+,32+,33-/m0/s1.
What are the key properties of CID 178104668?
CID 178104668 has a molecular weight of 646.79 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178104668 is sourced from PubChem (CID 178104668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).