CID 159551493

C49H65BBr3N3O9S2- — CID 159551493

IUPAC—
SMILESCC(=O)C1(NC(=O)OC(C)(C)C)Cc2cccc(Br)c2C1.CC(=O)C1(NC(=O)OC(C)(C)C)Cc2cccc(Br)c2C1.C[C@@H](O)C1(NC(=O)OC(C)(C)C)Cc2cccc(Br)c2C1.[B]=[S-](C)=S
InChIInChI=1S/C16H22BrNO3.2C16H20BrNO3.CH3BS2/c3*1-10(19)16(18-14(20)21-15(2,3)4)8-11-6-5-7-13(17)12(11)9-16;1-4(2)3/h5-7,10,19H,8-9H2,1-4H3,(H,18,20);2*5-7H,8-9H2,1-4H3,(H,18,20);1H3/q;;;-1/t10-,16?;;;/m1.../s1
InChIKeyJCQREASLLGSKPO-CWAYIFOASA-N
MW1154.73 g/mol
LogP9.77
Rot. Bonds6

About CID 159551493

CID 159551493 (PubChem CID 159551493) has the molecular formula C49H65BBr3N3O9S2- and a molecular weight of 1154.73 g/mol.

Molecular Properties

Compound NameCID 159551493
PubChem CID159551493
Molecular FormulaC49H65BBr3N3O9S2-
Molecular Weight1154.73 g/mol
Exact Mass1151.18
IUPAC Name—
SMILESCC(=O)C1(NC(=O)OC(C)(C)C)Cc2cccc(Br)c2C1.CC(=O)C1(NC(=O)OC(C)(C)C)Cc2cccc(Br)c2C1.C[C@@H](O)C1(NC(=O)OC(C)(C)C)Cc2cccc(Br)c2C1.[B]=[S-](C)=S
InChIInChI=1S/C16H22BrNO3.2C16H20BrNO3.CH3BS2/c3*1-10(19)16(18-14(20)21-15(2,3)4)8-11-6-5-7-13(17)12(11)9-16;1-4(2)3/h5-7,10,19H,8-9H2,1-4H3,(H,18,20);2*5-7H,8-9H2,1-4H3,(H,18,20);1H3/q;;;-1/t10-,16?;;;/m1.../s1
InChIKeyJCQREASLLGSKPO-CWAYIFOASA-N
XLogP9.77
TPSA169.36 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001154.73
LogP ≤ 59.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S)-4-bromo-2-(1-hydroxyethyl)-1,3-dihydroinden-2-yl]carbamate
CID 58467242
dimethyl 7,15-bis[(2-methylpropan-2-yl)oxycarbonylamino]tetracyclo[7.7.2.05,17.013,18]octadeca-1(17),2,4,9,11,13(18)-hexaene-7,15-dicarboxylate
CID 100949582
2-(2-amino-5-bromo-3,4-dihydro-1H-naphthalen-2-yl)ethanol;tert-butyl N-[5-bromo-2-(2-hydroxyethyl)-3,4-dihydro-1H-naphthalen-2-yl]carbamate
CID 159010200
chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carboxylate
CID 165438952
methyl 24-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5,8,11,14,17-hexaoxatetracyclo[16.11.2.022,31.026,30]hentriaconta-1(29),18,20,22(31),26(30),27-hexaene-24-carboxylate
CID 15344357
tert-butyl N-[1-(1-hydroxy-2-methylpropyl)cyclopropyl]carbamate
CID 167733960
tert-butyl N-(2-cyano-1,3-dihydroinden-2-yl)carbamate
CID 164650703
ethyl 5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carboxylate
CID 68667339
methyl (2R)-8-[(2S)-3-(ethylamino)-2-methylpropoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate
CID 131720950
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6-diphenyl-1,3-dihydroindene-2-carboxylate
CID 101176422
tert-butyl N-[4-(1-hydroxyethyl)oxepan-4-yl]carbamate
CID 170203824
tert-butyl N-(1-propan-2-ylcyclopropyl)carbamate
CID 20811777

Frequently Asked Questions

What is the IUPAC name of CID 159551493?
The IUPAC name of CID 159551493 (CID 159551493) is not available.
What is the SMILES notation for CID 159551493?
The canonical SMILES for CID 159551493 is CC(=O)C1(NC(=O)OC(C)(C)C)Cc2cccc(Br)c2C1.CC(=O)C1(NC(=O)OC(C)(C)C)Cc2cccc(Br)c2C1.C[C@@H](O)C1(NC(=O)OC(C)(C)C)Cc2cccc(Br)c2C1.[B]=[S-](C)=S.
What is the InChIKey of CID 159551493?
The InChIKey is JCQREASLLGSKPO-CWAYIFOASA-N. The full InChI is InChI=1S/C16H22BrNO3.2C16H20BrNO3.CH3BS2/c3*1-10(19)16(18-14(20)21-15(2,3)4)8-11-6-5-7-13(17)12(11)9-16;1-4(2)3/h5-7,10,19H,8-9H2,1-4H3,(H,18,20);2*5-7H,8-9H2,1-4H3,(H,18,20);1H3/q;;;-1/t10-,16?;;;/m1.../s1.
What are the key properties of CID 159551493?
CID 159551493 has a molecular weight of 1154.73 g/mol, XLogP of 9.77, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159551493 is sourced from PubChem (CID 159551493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).