CID 159213115

C76H103BIN11O12U2 — CID 159213115

IUPAC—
SMILESCC(C)(C)OC(=O)CCCCCNC(=O)Nc1ccc(CNC(=O)c2ccc(C(=O)NCc3ccc(CC(=O)CCCCCNC(=O)OC(C)(C)C)cc3)cc2)cc1.CC(C)(C)OC(=O)NCCCCN.Nc1ccc(CNC(=O)c2ccc(C(=O)NCc3ccc(N)cc3)cc2)cc1.[B]I.[U].[U]
InChIInChI=1S/C45H61N5O8.C22H22N4O2.C9H20N2O2.BI.2U/c1-44(2,3)57-39(52)14-10-8-11-27-46-42(55)50-37-25-19-34(20-26-37)31-49-41(54)36-23-21-35(22-24-36)40(53)48-30-33-17-15-32(16-18-33)29-38(51)13-9-7-12-28-47-43(56)58-45(4,5)6;23-19-9-1-15(2-10-19)13-25-21(27)17-5-7-18(8-6-17)22(28)26-14-16-3-11-20(24)12-4-16;1-9(2,3)13-8(12)11-7-5-4-6-10;1-2;;/h15-26H,7-14,27-31H2,1-6H3,(H,47,56)(H,48,53)(H,49,54)(H2,46,50,55);1-12H,13-14,23-24H2,(H,25,27)(H,26,28);4-7,10H2,1-3H3,(H,11,12);;;
InChIKeyKQSZXYDJXVVJKG-UHFFFAOYSA-N
MW1976.50 g/mol
LogP12.23
Rot. Bonds31

About CID 159213115

CID 159213115 (PubChem CID 159213115) has the molecular formula C76H103BIN11O12U2 and a molecular weight of 1976.50 g/mol.

Molecular Properties

Compound NameCID 159213115
PubChem CID159213115
Molecular FormulaC76H103BIN11O12U2
Molecular Weight1976.50 g/mol
Exact Mass1975.79
IUPAC Name—
SMILESCC(C)(C)OC(=O)CCCCCNC(=O)Nc1ccc(CNC(=O)c2ccc(C(=O)NCc3ccc(CC(=O)CCCCCNC(=O)OC(C)(C)C)cc3)cc2)cc1.CC(C)(C)OC(=O)NCCCCN.Nc1ccc(CNC(=O)c2ccc(C(=O)NCc3ccc(N)cc3)cc2)cc1.[B]I.[U].[U]
InChIInChI=1S/C45H61N5O8.C22H22N4O2.C9H20N2O2.BI.2U/c1-44(2,3)57-39(52)14-10-8-11-27-46-42(55)50-37-25-19-34(20-26-37)31-49-41(54)36-23-21-35(22-24-36)40(53)48-30-33-17-15-32(16-18-33)29-38(51)13-9-7-12-28-47-43(56)58-45(4,5)6;23-19-9-1-15(2-10-19)13-25-21(27)17-5-7-18(8-6-17)22(28)26-14-16-3-11-20(24)12-4-16;1-9(2,3)13-8(12)11-7-5-4-6-10;1-2;;/h15-26H,7-14,27-31H2,1-6H3,(H,47,56)(H,48,53)(H,49,54)(H2,46,50,55);1-12H,13-14,23-24H2,(H,25,27)(H,26,28);4-7,10H2,1-3H3,(H,11,12);;;
InChIKeyKQSZXYDJXVVJKG-UHFFFAOYSA-N
XLogP12.23
TPSA355.62 Ų
H-Bond Donors11
H-Bond Acceptors15
Rotatable Bonds31
Heavy Atoms103
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001976.50
LogP ≤ 512.23
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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CID 158473185
tert-butyl N-[3-[[2-(4-aminophenyl)acetyl]amino]propyl]carbamate
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1-[4-(aminomethyl)phenyl]-3-methylurea;tert-butyl N-[(4-aminophenyl)methyl]carbamate;tert-butyl N-[[4-(methylcarbamoylamino)phenyl]methyl]carbamate;hydrochloride
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tert-butyl N-[[4-[(4-iodophenyl)carbamoyl]phenyl]methyl]carbamate
CID 46525552
tert-butyl N-[4-(benzylcarbamoyl)phenyl]carbamate
CID 9041136
tert-butyl N-[3-[4-[[(3,5-dihydroxybenzoyl)amino]methyl]anilino]-3-oxopropyl]carbamate
CID 108920616
tert-butyl 4-[(4-tert-butylphenyl)carbamothioylamino]butanoate
CID 4505984
tert-butyl N-[[4-(aminosulfanylamino)phenyl]methyl]carbamate
CID 142539793
methyl 4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]benzoate
CID 26688501
tert-butyl N-[3-(4-aminophenyl)propyl]carbamate
CID 39353167
tert-butyl N-[6-[(4-aminophenyl)methyl-methylamino]-6-oxohexyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of CID 159213115?
The IUPAC name of CID 159213115 (CID 159213115) is not available.
What is the SMILES notation for CID 159213115?
The canonical SMILES for CID 159213115 is CC(C)(C)OC(=O)CCCCCNC(=O)Nc1ccc(CNC(=O)c2ccc(C(=O)NCc3ccc(CC(=O)CCCCCNC(=O)OC(C)(C)C)cc3)cc2)cc1.CC(C)(C)OC(=O)NCCCCN.Nc1ccc(CNC(=O)c2ccc(C(=O)NCc3ccc(N)cc3)cc2)cc1.[B]I.[U].[U].
What is the InChIKey of CID 159213115?
The InChIKey is KQSZXYDJXVVJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H61N5O8.C22H22N4O2.C9H20N2O2.BI.2U/c1-44(2,3)57-39(52)14-10-8-11-27-46-42(55)50-37-25-19-34(20-26-37)31-49-41(54)36-23-21-35(22-24-36)40(53)48-30-33-17-15-32(16-18-33)29-38(51)13-9-7-12-28-47-43(56)58-45(4,5)6;23-19-9-1-15(2-10-19)13-25-21(27)17-5-7-18(8-6-17)22(28)26-14-16-3-11-20(24)12-4-16;1-9(2,3)13-8(12)11-7-5-4-6-10;1-2;;/h15-26H,7-14,27-31H2,1-6H3,(H,47,56)(H,48,53)(H,49,54)(H2,46,50,55);1-12H,13-14,23-24H2,(H,25,27)(H,26,28);4-7,10H2,1-3H3,(H,11,12);;;.
What are the key properties of CID 159213115?
CID 159213115 has a molecular weight of 1976.50 g/mol, XLogP of 12.23, 31 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159213115 is sourced from PubChem (CID 159213115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).