CID 167052191

C42H43N8O3S2- — CID 167052191

IUPAC—
SMILESCCN(CC)CC/N=[S-](=O)/c1ccc(N(c2ccc(-c3c[nH]c(=O)c(-c4cc5ccccc5[nH]4)c3)cc2)c2ncc(-c3cccs3)c(N[C@H](C)CO)n2)cc1
InChIInChI=1S/C42H43N8O3S2/c1-4-49(5-2)21-20-45-55(53)34-18-16-33(17-19-34)50(42-44-26-36(39-11-8-22-54-39)40(48-42)46-28(3)27-51)32-14-12-29(13-15-32)31-23-35(41(52)43-25-31)38-24-30-9-6-7-10-37(30)47-38/h6-19,22-26,28,47,51H,4-5,20-21,27H2,1-3H3,(H,43,52)(H,44,46,48)/q-1/t28-/m1/s1
InChIKeyJNWWIYREMDYNEW-MUUNZHRXSA-N
MW771.99 g/mol
LogP8.82
Rot. Bonds15

About CID 167052191

CID 167052191 (PubChem CID 167052191) has the molecular formula C42H43N8O3S2- and a molecular weight of 771.99 g/mol.

Molecular Properties

Compound NameCID 167052191
PubChem CID167052191
Molecular FormulaC42H43N8O3S2-
Molecular Weight771.99 g/mol
Exact Mass771.29
IUPAC Name—
SMILESCCN(CC)CC/N=[S-](=O)/c1ccc(N(c2ccc(-c3c[nH]c(=O)c(-c4cc5ccccc5[nH]4)c3)cc2)c2ncc(-c3cccs3)c(N[C@H](C)CO)n2)cc1
InChIInChI=1S/C42H43N8O3S2/c1-4-49(5-2)21-20-45-55(53)34-18-16-33(17-19-34)50(42-44-26-36(39-11-8-22-54-39)40(48-42)46-28(3)27-51)32-14-12-29(13-15-32)31-23-35(41(52)43-25-31)38-24-30-9-6-7-10-37(30)47-38/h6-19,22-26,28,47,51H,4-5,20-21,27H2,1-3H3,(H,43,52)(H,44,46,48)/q-1/t28-/m1/s1
InChIKeyJNWWIYREMDYNEW-MUUNZHRXSA-N
XLogP8.82
TPSA142.60 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500771.99
LogP ≤ 58.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 167052191?
The IUPAC name of CID 167052191 (CID 167052191) is not available.
What is the SMILES notation for CID 167052191?
The canonical SMILES for CID 167052191 is CCN(CC)CC/N=[S-](=O)/c1ccc(N(c2ccc(-c3c[nH]c(=O)c(-c4cc5ccccc5[nH]4)c3)cc2)c2ncc(-c3cccs3)c(N[C@H](C)CO)n2)cc1.
What is the InChIKey of CID 167052191?
The InChIKey is JNWWIYREMDYNEW-MUUNZHRXSA-N. The full InChI is InChI=1S/C42H43N8O3S2/c1-4-49(5-2)21-20-45-55(53)34-18-16-33(17-19-34)50(42-44-26-36(39-11-8-22-54-39)40(48-42)46-28(3)27-51)32-14-12-29(13-15-32)31-23-35(41(52)43-25-31)38-24-30-9-6-7-10-37(30)47-38/h6-19,22-26,28,47,51H,4-5,20-21,27H2,1-3H3,(H,43,52)(H,44,46,48)/q-1/t28-/m1/s1.
What are the key properties of CID 167052191?
CID 167052191 has a molecular weight of 771.99 g/mol, XLogP of 8.82, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167052191 is sourced from PubChem (CID 167052191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).