CID 156513948

C57H66N12O15 — CID 156513948

IUPAC—
SMILESCOCCN1CC(=O)N2C[C@]3(C[C@H]2C(=O)N(CCOC)CC(=O)N2C[C@]4(C[C@H]2C(=O)N(CCOC)CC(=O)N2C[C@]5(C[C@H]2C1=O)NC(=O)N(Cc1ccccc1)C5=O)NC(=O)N(Cc1ccccc1)C4=O)NC(=O)N(Cc1ccccc1)C3=O
InChIInChI=1S/C57H66N12O15/c1-82-22-19-61-31-43(70)68-35-56(50(77)65(53(80)59-56)29-38-15-9-5-10-16-38)26-41(68)47(74)63(21-24-84-3)33-45(72)69-36-57(51(78)66(54(81)60-57)30-39-17-11-6-12-18-39)27-42(69)48(75)62(20-23-83-2)32-44(71)67-34-55(25-40(67)46(61)73)49(76)64(52(79)58-55)28-37-13-7-4-8-14-37/h4-18,40-42H,19-36H2,1-3H3,(H,58,79)(H,59,80)(H,60,81)/t40-,41-,42-,55-,56-,57-/m0/s1
InChIKeyIORWYQFFLGYWNR-JDPYODJYSA-N
MW1159.22 g/mol
LogP-1.30
Rot. Bonds15

About CID 156513948

CID 156513948 (PubChem CID 156513948) has the molecular formula C57H66N12O15 and a molecular weight of 1159.22 g/mol.

Molecular Properties

Compound NameCID 156513948
PubChem CID156513948
Molecular FormulaC57H66N12O15
Molecular Weight1159.22 g/mol
Exact Mass1158.48
IUPAC Name—
SMILESCOCCN1CC(=O)N2C[C@]3(C[C@H]2C(=O)N(CCOC)CC(=O)N2C[C@]4(C[C@H]2C(=O)N(CCOC)CC(=O)N2C[C@]5(C[C@H]2C1=O)NC(=O)N(Cc1ccccc1)C5=O)NC(=O)N(Cc1ccccc1)C4=O)NC(=O)N(Cc1ccccc1)C3=O
InChIInChI=1S/C57H66N12O15/c1-82-22-19-61-31-43(70)68-35-56(50(77)65(53(80)59-56)29-38-15-9-5-10-16-38)26-41(68)47(74)63(21-24-84-3)33-45(72)69-36-57(51(78)66(54(81)60-57)30-39-17-11-6-12-18-39)27-42(69)48(75)62(20-23-83-2)32-44(71)67-34-55(25-40(67)46(61)73)49(76)64(52(79)58-55)28-37-13-7-4-8-14-37/h4-18,40-42H,19-36H2,1-3H3,(H,58,79)(H,59,80)(H,60,81)/t40-,41-,42-,55-,56-,57-/m0/s1
InChIKeyIORWYQFFLGYWNR-JDPYODJYSA-N
XLogP-1.30
TPSA297.78 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001159.22
LogP ≤ 5-1.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

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3-benzyl-8-ethyl-1,3-diazaspiro[4.5]decane-2,4-dione
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(5S,9S)-7-benzyl-2-(2-methoxyethyl)-9-methyl-2,7-diazaspiro[4.4]nonan-1-one
CID 97471686
1-benzyl-3-(2-methoxyethyl)piperazine-2,5-dione
CID 20794518
(3R)-3-benzyl-1-(2-methoxyethyl)-4-[(3-methylphenyl)methyl]piperazine-2,5-dione
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3-benzyl-2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-8-carboxylic acid
CID 175842980
(3R)-3-benzyl-1-(2-methoxyethyl)-4-[(3-methoxyphenyl)methyl]piperazine-2,5-dione
CID 165417368
(3S)-1-benzyl-4-[2-(2-methoxyethoxy)ethyl]-3-methylpiperazine-2,5-dione
CID 165418850
(3R)-3-(4-benzylpiperazin-1-yl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione
CID 7456330
3-benzyl-1-(2-methoxyethyl)-1,4-diazepane-2,5-dione
CID 64881776
(3R)-3-benzyl-1-(2-methoxyethyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-2,5-dione
CID 165424506

Frequently Asked Questions

What is the IUPAC name of CID 156513948?
The IUPAC name of CID 156513948 (CID 156513948) is not available.
What is the SMILES notation for CID 156513948?
The canonical SMILES for CID 156513948 is COCCN1CC(=O)N2C[C@]3(C[C@H]2C(=O)N(CCOC)CC(=O)N2C[C@]4(C[C@H]2C(=O)N(CCOC)CC(=O)N2C[C@]5(C[C@H]2C1=O)NC(=O)N(Cc1ccccc1)C5=O)NC(=O)N(Cc1ccccc1)C4=O)NC(=O)N(Cc1ccccc1)C3=O.
What is the InChIKey of CID 156513948?
The InChIKey is IORWYQFFLGYWNR-JDPYODJYSA-N. The full InChI is InChI=1S/C57H66N12O15/c1-82-22-19-61-31-43(70)68-35-56(50(77)65(53(80)59-56)29-38-15-9-5-10-16-38)26-41(68)47(74)63(21-24-84-3)33-45(72)69-36-57(51(78)66(54(81)60-57)30-39-17-11-6-12-18-39)27-42(69)48(75)62(20-23-83-2)32-44(71)67-34-55(25-40(67)46(61)73)49(76)64(52(79)58-55)28-37-13-7-4-8-14-37/h4-18,40-42H,19-36H2,1-3H3,(H,58,79)(H,59,80)(H,60,81)/t40-,41-,42-,55-,56-,57-/m0/s1.
What are the key properties of CID 156513948?
CID 156513948 has a molecular weight of 1159.22 g/mol, XLogP of -1.30, 15 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156513948 is sourced from PubChem (CID 156513948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).