CID 178083714

C48H64N10O9S — CID 178083714

IUPAC—
SMILESCC(C)C.Cc1cc(Nc2cc(NC(=O)COCCOCCC(=O)NCC(=O)N3CCC(O)C3)ncn2)c(=O)n2c1C(=O)NC21CCC2(CC2)CC1.Cc1ncsc1-c1ccc(CNC=O)cc1
InChIInChI=1S/C32H42N8O8.C12H12N2OS.C4H10/c1-20-14-22(30(46)40-28(20)29(45)38-32(40)8-6-31(4-5-31)7-9-32)36-23-15-24(35-19-34-23)37-26(43)18-48-13-12-47-11-3-25(42)33-16-27(44)39-10-2-21(41)17-39;1-9-12(16-8-14-9)11-4-2-10(3-5-11)6-13-7-15;1-4(2)3/h14-15,19,21,41H,2-13,16-18H2,1H3,(H,33,42)(H,38,45)(H2,34,35,36,37,43);2-5,7-8H,6H2,1H3,(H,13,15);4H,1-3H3
InChIKeyGUWKLNBZWLNEIK-UHFFFAOYSA-N
MW957.17 g/mol
LogP4.54
Rot. Bonds17

About CID 178083714

CID 178083714 (PubChem CID 178083714) has the molecular formula C48H64N10O9S and a molecular weight of 957.17 g/mol.

Molecular Properties

Compound NameCID 178083714
PubChem CID178083714
Molecular FormulaC48H64N10O9S
Molecular Weight957.17 g/mol
Exact Mass956.46
IUPAC Name—
SMILESCC(C)C.Cc1cc(Nc2cc(NC(=O)COCCOCCC(=O)NCC(=O)N3CCC(O)C3)ncn2)c(=O)n2c1C(=O)NC21CCC2(CC2)CC1.Cc1ncsc1-c1ccc(CNC=O)cc1
InChIInChI=1S/C32H42N8O8.C12H12N2OS.C4H10/c1-20-14-22(30(46)40-28(20)29(45)38-32(40)8-6-31(4-5-31)7-9-32)36-23-15-24(35-19-34-23)37-26(43)18-48-13-12-47-11-3-25(42)33-16-27(44)39-10-2-21(41)17-39;1-9-12(16-8-14-9)11-4-2-10(3-5-11)6-13-7-15;1-4(2)3/h14-15,19,21,41H,2-13,16-18H2,1H3,(H,33,42)(H,38,45)(H2,34,35,36,37,43);2-5,7-8H,6H2,1H3,(H,13,15);4H,1-3H3
InChIKeyGUWKLNBZWLNEIK-UHFFFAOYSA-N
XLogP4.54
TPSA248.10 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500957.17
LogP ≤ 54.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

CID 178083806
CID 178083806
CID 178083698
CID 178083698
CID 178083739
CID 178083739
ethane;2-(ethylamino)-1-(3-hydroxypyrrolidin-1-yl)ethanone;2-methylpropane;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide
CID 166540468
ethane;1-(3-hydroxypyrrolidin-1-yl)propan-1-one;2-methylpropane;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide
CID 154679019
2-amino-1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide
CID 171072768
1-(3-hydroxypyrrolidin-1-yl)-3-methyl-3-sulfanylbutan-1-one;N-methylacetamide;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide
CID 170568688
CID 166460720
CID 166460720
butanamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide
CID 155706714
CID 178083717
CID 178083717
1-(3-hydroxypyrrolidin-1-yl)-2-(3-methyl-1,2-oxazol-5-yl)ethanone;N-[[4-(4-methyl-1,3-thiazol-5-yl)-2-propan-2-yloxyphenyl]methyl]formamide;propane
CID 176683442
2-amino-1-(3-hydroxypyrrolidin-1-yl)ethanone;ethane;methane;2-methylpropane;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide;propanoic acid
CID 178099760

Frequently Asked Questions

What is the IUPAC name of CID 178083714?
The IUPAC name of CID 178083714 (CID 178083714) is not available.
What is the SMILES notation for CID 178083714?
The canonical SMILES for CID 178083714 is CC(C)C.Cc1cc(Nc2cc(NC(=O)COCCOCCC(=O)NCC(=O)N3CCC(O)C3)ncn2)c(=O)n2c1C(=O)NC21CCC2(CC2)CC1.Cc1ncsc1-c1ccc(CNC=O)cc1.
What is the InChIKey of CID 178083714?
The InChIKey is GUWKLNBZWLNEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N8O8.C12H12N2OS.C4H10/c1-20-14-22(30(46)40-28(20)29(45)38-32(40)8-6-31(4-5-31)7-9-32)36-23-15-24(35-19-34-23)37-26(43)18-48-13-12-47-11-3-25(42)33-16-27(44)39-10-2-21(41)17-39;1-9-12(16-8-14-9)11-4-2-10(3-5-11)6-13-7-15;1-4(2)3/h14-15,19,21,41H,2-13,16-18H2,1H3,(H,33,42)(H,38,45)(H2,34,35,36,37,43);2-5,7-8H,6H2,1H3,(H,13,15);4H,1-3H3.
What are the key properties of CID 178083714?
CID 178083714 has a molecular weight of 957.17 g/mol, XLogP of 4.54, 17 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178083714 is sourced from PubChem (CID 178083714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).