19-bromo-3-(2,3-dihydroxycyclopentyl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione;tert-butyl-hydroxy-dimethyl-λ4-sulfane

C31H34BrN3O5S — CID 142254177

IUPAC19-bromo-3-(2,3-dihydroxycyclopentyl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione;tert-butyl-hydroxy-dimethyl-λ4-sulfane
SMILESCC(C)(C)S(C)(C)O.O=C1NC(=O)c2c1c1c3cc(Br)ccc3[nH]c1c1c2c2ccccc2n1C1CCC(O)C1O
InChIInChI=1S/C25H18BrN3O4.C6H16OS/c26-10-5-6-13-12(9-10)17-19-20(25(33)28-24(19)32)18-11-3-1-2-4-14(11)29(22(18)21(17)27-13)15-7-8-16(30)23(15)31;1-6(2,3)8(4,5)7/h1-6,9,15-16,23,27,30-31H,7-8H2,(H,28,32,33);7H,1-5H3
InChIKeyUBCMCSKTKKXAHQ-UHFFFAOYSA-N
MW640.60 g/mol
LogP6.45
Rot. Bonds1

About 19-bromo-3-(2,3-dihydroxycyclopentyl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione;tert-butyl-hydroxy-dimethyl-λ4-sulfane

19-bromo-3-(2,3-dihydroxycyclopentyl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione;tert-butyl-hydroxy-dimethyl-λ4-sulfane (PubChem CID 142254177) has the molecular formula C31H34BrN3O5S and a molecular weight of 640.60 g/mol. Its IUPAC name is 19-bromo-3-(2,3-dihydroxycyclopentyl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione;tert-butyl-hydroxy-dimethyl-λ4-sulfane.

Molecular Properties

Compound Name19-bromo-3-(2,3-dihydroxycyclopentyl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione;tert-butyl-hydroxy-dimethyl-λ4-sulfane
PubChem CID142254177
Molecular FormulaC31H34BrN3O5S
Molecular Weight640.60 g/mol
Exact Mass639.14
IUPAC Name19-bromo-3-(2,3-dihydroxycyclopentyl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione;tert-butyl-hydroxy-dimethyl-λ4-sulfane
SMILESCC(C)(C)S(C)(C)O.O=C1NC(=O)c2c1c1c3cc(Br)ccc3[nH]c1c1c2c2ccccc2n1C1CCC(O)C1O
InChIInChI=1S/C25H18BrN3O4.C6H16OS/c26-10-5-6-13-12(9-10)17-19-20(25(33)28-24(19)32)18-11-3-1-2-4-14(11)29(22(18)21(17)27-13)15-7-8-16(30)23(15)31;1-6(2,3)8(4,5)7/h1-6,9,15-16,23,27,30-31H,7-8H2,(H,28,32,33);7H,1-5H3
InChIKeyUBCMCSKTKKXAHQ-UHFFFAOYSA-N
XLogP6.45
TPSA127.58 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.60
LogP ≤ 56.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 19-bromo-3-(2,3-dihydroxycyclopentyl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione;tert-butyl-hydroxy-dimethyl-λ4-sulfane with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 19-bromo-3-(2,3-dihydroxycyclopentyl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione;tert-butyl-hydroxy-dimethyl-λ4-sulfane?
The IUPAC name of 19-bromo-3-(2,3-dihydroxycyclopentyl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione;tert-butyl-hydroxy-dimethyl-λ4-sulfane (CID 142254177) is 19-bromo-3-(2,3-dihydroxycyclopentyl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione;tert-butyl-hydroxy-dimethyl-λ4-sulfane.
What is the SMILES notation for 19-bromo-3-(2,3-dihydroxycyclopentyl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione;tert-butyl-hydroxy-dimethyl-λ4-sulfane?
The canonical SMILES for 19-bromo-3-(2,3-dihydroxycyclopentyl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione;tert-butyl-hydroxy-dimethyl-λ4-sulfane is CC(C)(C)S(C)(C)O.O=C1NC(=O)c2c1c1c3cc(Br)ccc3[nH]c1c1c2c2ccccc2n1C1CCC(O)C1O.
What is the InChIKey of 19-bromo-3-(2,3-dihydroxycyclopentyl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione;tert-butyl-hydroxy-dimethyl-λ4-sulfane?
The InChIKey is UBCMCSKTKKXAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrN3O4.C6H16OS/c26-10-5-6-13-12(9-10)17-19-20(25(33)28-24(19)32)18-11-3-1-2-4-14(11)29(22(18)21(17)27-13)15-7-8-16(30)23(15)31;1-6(2,3)8(4,5)7/h1-6,9,15-16,23,27,30-31H,7-8H2,(H,28,32,33);7H,1-5H3.
What are the key properties of 19-bromo-3-(2,3-dihydroxycyclopentyl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione;tert-butyl-hydroxy-dimethyl-λ4-sulfane?
19-bromo-3-(2,3-dihydroxycyclopentyl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione;tert-butyl-hydroxy-dimethyl-λ4-sulfane has a molecular weight of 640.60 g/mol, XLogP of 6.45, 1 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 19-bromo-3-(2,3-dihydroxycyclopentyl)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione;tert-butyl-hydroxy-dimethyl-λ4-sulfane is sourced from PubChem (CID 142254177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).