CID 176577846

C49H61ClN13O5S2Si — CID 176577846

IUPAC—
SMILESCc1cc(-n2ccnc2)ccc1CSc1nnc(C(=O)N(C)CCOCCOCCC(=O)N2CCN(CC[C@@H](c3ccc(Cl)cc3)C(C)N([Si])C(=O)C3(N)CCN(c4ncnc5[nH]ccc45)CC3)CC2)s1
InChIInChI=1S/C49H61ClN13O5S2Si/c1-34-30-39(62-20-16-52-33-62)9-6-37(34)31-69-48-57-56-45(70-48)46(65)58(3)25-27-68-29-28-67-26-12-42(64)60-23-21-59(22-24-60)17-11-40(36-4-7-38(50)8-5-36)35(2)63(71)47(66)49(51)13-18-61(19-14-49)44-41-10-15-53-43(41)54-32-55-44/h4-10,15-16,20,30,32-33,35,40H,11-14,17-19,21-29,31,51H2,1-3H3,(H,53,54,55)/t35?,40-/m1/s1
InChIKeyTVQAYNZYUOGYLW-FQRIYGLTSA-N
MW1039.79 g/mol
LogP5.36
Rot. Bonds22

About CID 176577846

CID 176577846 (PubChem CID 176577846) has the molecular formula C49H61ClN13O5S2Si and a molecular weight of 1039.79 g/mol.

Molecular Properties

Compound NameCID 176577846
PubChem CID176577846
Molecular FormulaC49H61ClN13O5S2Si
Molecular Weight1039.79 g/mol
Exact Mass1038.38
IUPAC Name—
SMILESCc1cc(-n2ccnc2)ccc1CSc1nnc(C(=O)N(C)CCOCCOCCC(=O)N2CCN(CC[C@@H](c3ccc(Cl)cc3)C(C)N([Si])C(=O)C3(N)CCN(c4ncnc5[nH]ccc45)CC3)CC2)s1
InChIInChI=1S/C49H61ClN13O5S2Si/c1-34-30-39(62-20-16-52-33-62)9-6-37(34)31-69-48-57-56-45(70-48)46(65)58(3)25-27-68-29-28-67-26-12-42(64)60-23-21-59(22-24-60)17-11-40(36-4-7-38(50)8-5-36)35(2)63(71)47(66)49(51)13-18-61(19-14-49)44-41-10-15-53-43(41)54-32-55-44/h4-10,15-16,20,30,32-33,35,40H,11-14,17-19,21-29,31,51H2,1-3H3,(H,53,54,55)/t35?,40-/m1/s1
InChIKeyTVQAYNZYUOGYLW-FQRIYGLTSA-N
XLogP5.36
TPSA197.06 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001039.79
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 176577846?
The IUPAC name of CID 176577846 (CID 176577846) is not available.
What is the SMILES notation for CID 176577846?
The canonical SMILES for CID 176577846 is Cc1cc(-n2ccnc2)ccc1CSc1nnc(C(=O)N(C)CCOCCOCCC(=O)N2CCN(CC[C@@H](c3ccc(Cl)cc3)C(C)N([Si])C(=O)C3(N)CCN(c4ncnc5[nH]ccc45)CC3)CC2)s1.
What is the InChIKey of CID 176577846?
The InChIKey is TVQAYNZYUOGYLW-FQRIYGLTSA-N. The full InChI is InChI=1S/C49H61ClN13O5S2Si/c1-34-30-39(62-20-16-52-33-62)9-6-37(34)31-69-48-57-56-45(70-48)46(65)58(3)25-27-68-29-28-67-26-12-42(64)60-23-21-59(22-24-60)17-11-40(36-4-7-38(50)8-5-36)35(2)63(71)47(66)49(51)13-18-61(19-14-49)44-41-10-15-53-43(41)54-32-55-44/h4-10,15-16,20,30,32-33,35,40H,11-14,17-19,21-29,31,51H2,1-3H3,(H,53,54,55)/t35?,40-/m1/s1.
What are the key properties of CID 176577846?
CID 176577846 has a molecular weight of 1039.79 g/mol, XLogP of 5.36, 22 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176577846 is sourced from PubChem (CID 176577846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).