CID 178083806

C52H70N10O9S — CID 178083806

IUPAC—
SMILESCc1cc(Nc2cc(NCCOCCOCCOCCOCCC(=O)NC(C(=O)N3CCC[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)ncn2)c(=O)n2c1C(=O)NC21CCC2(CC2)CC1
InChIInChI=1S/C52H70N10O9S/c1-34-29-38(48(66)62-43(34)47(65)60-52(62)17-15-51(13-14-51)16-18-52)58-41-30-40(55-32-56-41)53-19-22-69-24-26-71-28-27-70-25-23-68-21-12-42(63)59-45(50(3,4)5)49(67)61-20-6-7-39(61)46(64)54-31-36-8-10-37(11-9-36)44-35(2)57-33-72-44/h8-11,29-30,32-33,39,45H,6-7,12-28,31H2,1-5H3,(H,54,64)(H,59,63)(H,60,65)(H2,53,55,56,58)/t39-,45?/m0/s1
InChIKeyOCLSAUBBGFRKRZ-PWLYXOBOSA-N
MW1011.26 g/mol
LogP5.58
Rot. Bonds24

About CID 178083806

CID 178083806 (PubChem CID 178083806) has the molecular formula C52H70N10O9S and a molecular weight of 1011.26 g/mol.

Molecular Properties

Compound NameCID 178083806
PubChem CID178083806
Molecular FormulaC52H70N10O9S
Molecular Weight1011.26 g/mol
Exact Mass1010.50
IUPAC Name—
SMILESCc1cc(Nc2cc(NCCOCCOCCOCCOCCC(=O)NC(C(=O)N3CCC[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)ncn2)c(=O)n2c1C(=O)NC21CCC2(CC2)CC1
InChIInChI=1S/C52H70N10O9S/c1-34-29-38(48(66)62-43(34)47(65)60-52(62)17-15-51(13-14-51)16-18-52)58-41-30-40(55-32-56-41)53-19-22-69-24-26-71-28-27-70-25-23-68-21-12-42(63)59-45(50(3,4)5)49(67)61-20-6-7-39(61)46(64)54-31-36-8-10-37(11-9-36)44-35(2)57-33-72-44/h8-11,29-30,32-33,39,45H,6-7,12-28,31H2,1-5H3,(H,54,64)(H,59,63)(H,60,65)(H2,53,55,56,58)/t39-,45?/m0/s1
InChIKeyOCLSAUBBGFRKRZ-PWLYXOBOSA-N
XLogP5.58
TPSA229.26 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001011.26
LogP ≤ 55.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze CID 178083806 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 178083739
CID 178083739
CID 178083698
CID 178083698
CID 178083717
CID 178083717
1-[3,3-dimethyl-2-[3-[2-(3-methylbutoxy)ethoxy]propanoylamino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 171837534
CID 178083714
CID 178083714
tert-butyl N-[2-[2-[2-[2-[[3,3-dimethyl-1-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 142616493
1-[2-[[2-[[2-[(2,2-difluorocyclopropyl)methyl]-2-azaspiro[4.5]decan-8-yl]oxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 178018926
1-[2-[[2-[3-[3-(4-acetamidophenoxy)propoxy]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 145262070
tert-butyl N-[2-[3-[3-[2-[[3,3-dimethyl-1-[2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-2-oxoethoxy]propoxy]propoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 170976437
(2R)-1-[(2R)-2-[3-[6-[[(2R,3S)-3,6-diamino-6-oxohexan-2-yl]oxymethyl]naphthalen-2-yl]propanoylamino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 170206453
(2S)-1-[3,3-dimethyl-2-[[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]acetyl]amino]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 134492592
(2S,4R)-1-[(2S)-2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 155124894

Frequently Asked Questions

What is the IUPAC name of CID 178083806?
The IUPAC name of CID 178083806 (CID 178083806) is not available.
What is the SMILES notation for CID 178083806?
The canonical SMILES for CID 178083806 is Cc1cc(Nc2cc(NCCOCCOCCOCCOCCC(=O)NC(C(=O)N3CCC[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)ncn2)c(=O)n2c1C(=O)NC21CCC2(CC2)CC1.
What is the InChIKey of CID 178083806?
The InChIKey is OCLSAUBBGFRKRZ-PWLYXOBOSA-N. The full InChI is InChI=1S/C52H70N10O9S/c1-34-29-38(48(66)62-43(34)47(65)60-52(62)17-15-51(13-14-51)16-18-52)58-41-30-40(55-32-56-41)53-19-22-69-24-26-71-28-27-70-25-23-68-21-12-42(63)59-45(50(3,4)5)49(67)61-20-6-7-39(61)46(64)54-31-36-8-10-37(11-9-36)44-35(2)57-33-72-44/h8-11,29-30,32-33,39,45H,6-7,12-28,31H2,1-5H3,(H,54,64)(H,59,63)(H,60,65)(H2,53,55,56,58)/t39-,45?/m0/s1.
What are the key properties of CID 178083806?
CID 178083806 has a molecular weight of 1011.26 g/mol, XLogP of 5.58, 24 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178083806 is sourced from PubChem (CID 178083806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).